CAS 5878-61-5|1H-Purine-2,6-dione,7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-

Introduction:Basic information about CAS 5878-61-5|1H-Purine-2,6-dione,7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
Common Name1H-Purine-2,6-dione,7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-
CAS Number5878-61-5Molecular Weight242.66200
Density1.51g/cm3Boiling Point459.8ºC at 760 mmHg
Molecular FormulaC9H11ClN4O2Melting Point122-127ºC
MSDS/Flash Point231.9ºC

Names

Name7-(2-Chloroethyl)theophylline
SynonymMore Synonyms

Chemical & Physical Properties

Density1.51g/cm3
Boiling Point459.8ºC at 760 mmHg
Melting Point122-127ºC
Molecular FormulaC9H11ClN4O2
Molecular Weight242.66200
Flash Point231.9ºC
Exact Mass242.05700
PSA61.82000
Index of Refraction1.671
InChIKeyQCIARNIKNKKHFH-UHFFFAOYSA-N
SMILESCn1c(=O)c2c(ncn2CCCl)n(C)c1=O

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH5090000
CHEMICAL NAME :
Theophylline, 7-(2-chloroethyl)-
CAS REGISTRY NUMBER :
5878-61-5
BEILSTEIN REFERENCE NO. :
0251755
LAST UPDATED :
199612
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C9-H11-Cl-N4-O2
MOLECULAR WEIGHT :
242.69

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
374 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 116,343,1956
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
281 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 116,343,1956
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Bird - quail
DOSE/DURATION :
>100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EESADV Ecotoxicology and Environmental Safety. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1977- Volume(issue)/page/year: 6,149,1982

Safety Information

Hazard CodesXn
Risk PhrasesR22
HS Code2933990090

Customs

HS Code2933990090
Summary2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Synonyms

MFCD00005760
EINECS 227-553-2
7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
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