CAS 531-81-7|Coumarin-3-carboxylic acid

Introduction:Basic information about CAS 531-81-7|Coumarin-3-carboxylic acid, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
Common NameCoumarin-3-carboxylic acid
CAS Number531-81-7Molecular Weight190.15200
Density1.493g/cm3Boiling Point388.6ºC at 760mmHg
Molecular FormulaC10H6O4Melting Point189-192 °C(lit.)
MSDS/Flash Point162.7ºC

Names

NameCoumarin-3-carboxylic acid
SynonymMore Synonyms

Coumarin-3-carboxylic acid BiologicalActivity

DescriptionCoumarin-3-carboxylic acid (2- Oxochromene-3-carboxylic acid) is an important initial compound for the synthesis of coumarins which are well known natural products for their diverse biological activities. Lanthanide complexes of Coumarin-3-carboxylic acid exhibit antiproliferative activity towards K-562 cell line[1][2].
Related CatalogResearch Areas >>CancerSignaling Pathways >>Others >>Others
References

[1]. Aimin Song, et al. A convenient synthesis of coumarin-3-carboxylic acids via Knoevenagel condensation of Meldrum's acid with ortho-hydroxyaryl aldehydes or ketones. Tetrahedron Letters. 2003 Feb;44(9): 1755-1758.

[2]. Kostova I, et al. New Samarium(III), Gadolinium(III), and Dysprosium(III) Complexes of Coumarin-3-Carboxylic Acid as Antiproliferative Agents. Met Based Drugs. 2007;2007:15925.

Chemical & Physical Properties

Density1.493g/cm3
Boiling Point388.6ºC at 760mmHg
Melting Point189-192 °C(lit.)
Molecular FormulaC10H6O4
Molecular Weight190.15200
Flash Point162.7ºC
Exact Mass190.02700
PSA67.51000
LogP1.49120
InChIKeyACMLKANOGIVEPB-UHFFFAOYSA-N
SMILESO=C(O)c1cc2ccccc2oc1=O
Water Solubility13 g/L (37 ºC)

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DJ2490000
CHEMICAL NAME :
2H-1-Benzopyran-3-carboxylic acid, 2-oxo-
CAS REGISTRY NUMBER :
531-81-7
BEILSTEIN REFERENCE NO. :
0154276
LAST UPDATED :
199709
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C10-H6-O4
MOLECULAR WEIGHT :
190.16
WISWESSER LINE NOTATION :
T66 BOVJ DVQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
200 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: 90,260,1947
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
180 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#02594

Safety Information

Hazard CodesT:Toxic;
Risk PhrasesR25
Safety PhrasesS36/37/39-S45-S28A
RIDADRUN 2811 6.1/PG 3
WGK Germany3
RTECSDJ2490000
Packaging GroupII
Hazard Class6.1
HS Code2932209090

Customs

HS Code2932209090
Summary2932209090. other lactones. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Synonyms

EINECS 208-518-0
2-oxochromene-3-carboxylic acid
Coumarin-3-Carboxylic Acid
MFCD00006852
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