CAS 50679-08-8|Terfenadine

Introduction：Basic information about CAS 50679-08-8|Terfenadine, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

Table of Contents

1. Names
2. Terfenadine BiologicalActivity
3. Chemical & Physical Properties
4. Toxicological Information
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
5. Safety Information
6. Customs
7. Articles102
8. Synonyms

Common Name	Terfenadine
CAS Number	50679-08-8	Molecular Weight	471.673
Density	1.1±0.1 g/cm3	Boiling Point	626.8±55.0 °C at 760 mmHg
Molecular Formula	C₃₂H₄₁NO₂	Melting Point	145-152 °C
MSDS	USA	Flash Point	306.9±30.2 °C

Names

Name	1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol
Synonym	More Synonyms

Terfenadine BiologicalActivity

Description	Terfenadine is a potent open-channel blocker of hERG with a mean IC50 of 204 nM.IC50 value: 204 nMTarget: HERGTerfenadine normally undergoes extensive first-pass metabolism in the liver to produce an active acidic metabolite. Terfenadine is a widely used, over-the-counter drug to treat allergies.
Related Catalog	Signaling Pathways >>Membrane Transporter/Ion Channel >>Potassium ChannelResearch Areas >>Inflammation/Immunology
References	[1]. Kamiya K, et al. Molecular determinants of hERG channel block by terfenadine and cisapride. J Pharmacol Sci. 2008 Nov;108(3):301-307.

Chemical & Physical Properties

Density	1.1±0.1 g/cm3
Boiling Point	626.8±55.0 °C at 760 mmHg
Melting Point	145-152 °C
Molecular Formula	C₃₂H₄₁NO₂
Molecular Weight	471.673
Flash Point	306.9±30.2 °C
Exact Mass	471.313721
PSA	43.70000
LogP	6.51
Vapour Pressure	0.0±1.9 mmHg at 25°C
Index of Refraction	1.580
InChIKey	GUGOEEXESWIERI-UHFFFAOYSA-N
SMILES	CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
Storage condition	2-8°C
Water Solubility	0.001 g/100 mL (30 ºC)

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: TM4969000

CHEMICAL NAME :: 1-Piperidinebutanol, alpha-(4-(1,1-dimethylethyl)phenyl)-4-(hydroxydipheny lmethyl)-

CAS REGISTRY NUMBER :: 50679-08-8

LAST UPDATED :: 199801

DATA ITEMS CITED :: 21

MOLECULAR FORMULA :: C32-H41-N-O2

MOLECULAR WEIGHT :: 471.74

WISWESSER LINE NOTATION :: T6NTJ A3YQR DX1&1&1& DXQR&R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Human

DOSE/DURATION :: 857 ug/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - alteration of operant conditioning Behavioral - changes in psychophysiological tests

REFERENCE :: EJCPAS European Journal of Clinical Pharmacology. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) V.3- 1970- Volume(issue)/page/year: 47,331,1994

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Human - man

DOSE/DURATION :: 36 mg/kg/3W-I

TOXIC EFFECTS :: Liver - jaundice, cholestatic Liver - liver function tests impaired

REFERENCE :: LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 348,552,1996

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Human - child

DOSE/DURATION :: 3 mg/kg

REFERENCE :: BMJOAE British Medical Journal. (British Medical Assoc., BMA House, Tavistock Sq., London WC1H 9JR, UK) V.1- 1857- Volume(issue)/page/year: 293,536,1986

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Human - man

DOSE/DURATION :: 156 mg/kg/13W-I

TOXIC EFFECTS :: Skin and Appendages - hair

REFERENCE :: BMJOAE British Medical Journal. (British Medical Assoc., BMA House, Tavistock Sq., London WC1H 9JR, UK) V.1- 1857- Volume(issue)/page/year: 291,940,1985

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Human - man

DOSE/DURATION :: 857 ug/kg

REFERENCE :: BMJOAE British Medical Journal. (British Medical Assoc., BMA House, Tavistock Sq., London WC1H 9JR, UK) V.1- 1857- Volume(issue)/page/year: 293,536,1986

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Human - woman

DOSE/DURATION :: 1200 ug/kg

REFERENCE :: BMJOAE British Medical Journal. (British Medical Assoc., BMA House, Tavistock Sq., London WC1H 9JR, UK) V.1- 1857- Volume(issue)/page/year: 293,536,1986

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Human - woman

DOSE/DURATION :: 190 mg/kg/23W-I

TOXIC EFFECTS :: Behavioral - muscle weakness Liver - jaundice, other or unclassified Liver - liver function tests impaired

REFERENCE :: AIMEAS Annals of Internal Medicine. (American College of Physicians, 4200 Pine St., Philadelphia, PA 19104) V.1- 1927- Volume(issue)/page/year: 103,634,1985

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 5 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: PHINDQ Pharmacy International. (Elsevier Science Pub. Co., Inc., 52 Vanderbilt Ave., New York, NY 10017) V.1- 1980- Volume(issue)/page/year: 4,252,1983

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 154 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 21,319,1990

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: >1250 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 21,319,1990

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 5 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: PHINDQ Pharmacy International. (Elsevier Science Pub. Co., Inc., 52 Vanderbilt Ave., New York, NY 10017) V.1- 1980- Volume(issue)/page/year: 4,252,1983

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 246 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 21,319,1990

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: >4500 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: -,707,1990

TYPE OF TEST :: LD - Lethal dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Mammal - dog

DOSE/DURATION :: >1500 mg/kg

TOXIC EFFECTS :: Gastrointestinal - nausea or vomiting

REFERENCE :: OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,845,1986

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - guinea pig

DOSE/DURATION :: >2 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: MEIEDD Merck Index. (Merck & Co., Inc., Rahway, NJ 07065) 10th ed. 1983. For publisher information, see 85KYAH. Volume(issue)/page/year: 11,1443,1989

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Mammal - species unspecified

DOSE/DURATION :: 43 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 38,2472,1995 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Mammal - dog

DOSE/DURATION :: 3600 mg/kg/30D-C

TOXIC EFFECTS :: Behavioral - food intake (animal) Lungs, Thorax, or Respiration - other changes Liver - changes in liver weight

REFERENCE :: OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 31,845,1986 ** REPRODUCTIVE DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 8400 mg/kg

SEX/DURATION :: female 14 day(s) pre-mating female 1-14 day(s) after conception

TOXIC EFFECTS :: Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea) Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 32,1179,1982

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 8550 mg/kg

SEX/DURATION :: female 14 day(s) pre-mating - 21 day(s) post-birth

TOXIC EFFECTS :: Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 32,1179,1982

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 17100 mg/kg

SEX/DURATION :: female 14 day(s) pre-mating - 21 day(s) post-birth

TOXIC EFFECTS :: Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4)

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 32,1179,1982

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 1100 mg/kg

SEX/DURATION :: female 7-17 day(s) after conception

TOXIC EFFECTS :: Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Effects on Newborn - other postnatal measures or effects

REFERENCE :: JZKEDZ Jitchuken Zenrinsho Kenkyuho. Central Institute for Experimental Animals, Research Reports. (Jikken Dobutsu Chuo Kenkyusho, 1433 Nogawa, Takatsu-ku, Kawasaki 211, Japan) V.1- 1975- Volume(issue)/page/year: 13,1,1987

Safety Information

Hazard Statements	H413
Safety Phrases	S24/25
RIDADR	NONH for all modes of transport
WGK Germany	2
RTECS	TM4969000
HS Code	2933399090

Customs

HS Code	2933399090
Summary	2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Articles102

Characterization of a highly sensitive and selective novel trapping reagent, stable isotope labeled glutathione ethyl ester, for the detection of reactive metabolites.

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Glutathione (GSH) trapping assays are widely used to predict the post-marketing risk for idiosyncratic drug reactions (IDRs) in the pharmaceutical industry. Although several GSH derivatives have been ...

Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species.

Chem. Res. Toxicol. 23 , 171-83, (2010)

Drug-induced liver injury is one of the main causes of drug attrition. The ability to predict the liver effects of drug candidates from their chemical structures is critical to help guide experimental...

Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).

J. Sci. Ind. Res. 65(10) , 808, (2006)

Drug-induced liver injury (DILI) is a significant concern in drug development due to the poor concordance between preclinical and clinical findings of liver toxicity. We hypothesized that the DILI typ...

Synonyms

4-{4-[Hydroxy(diphenyl)methyl]-1-piperidinyl}-1-[4-(2-methyl-2-propanyl)phenyl]-1-butanol

Triludan

a-(p-tert-Butylphenyl)-4-(a-hydroxy-a-phenylbenzyl)-1-piperidinebutanol

a-[4-(1,1-Dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanol

1-Piperidinebutanol, α-(4-(1,1-dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)-

MFCD00079622

Teldanex

Allerplus

Cyater

[14C]-Terfenadine

1-(p-tert-Butylphenyl)-4'-[4'-(a-hydroxydiphenylmethyl)-1-piperidyl]butanol

Terfex

[3H]-Terfenadine

1-piperidinebutanol, a-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-

Aldaban

Terfenadine

Ternadin

1-(4-tert-Butylphenyl)-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butan-1-ol

Teldane

Treludan

1-Piperidinebutanol, α-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-

1-[4-(tert-butyl)phenyl]-4-{4-[hydroxy(diphenyl)methyl]piperidino}butan-1-ol

Terfenadina

Seldane

Terdin

1-[4-(1,1-dimethylethyl)phenyl]-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butan-1-ol

UNII:7BA5G9Y06Q

EINECS 256-710-8

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