4-Chloroindole-2-carboxylic Acid - CAS 24621-73-6

Catalog:	BB018552
Product Name:	4-Chloroindole-2-carboxylic Acid
CAS:	24621-73-6
Synonyms:	4-chloro-1H-indole-2-carboxylic acid; 4-chloro-1H-indole-2-carboxylic acid

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Computed Properties

IUPAC Name:	4-chloro-1H-indole-2-carboxylic acid
Description:	4-Chloroindole-2-carboxylic Acid (CAS# 24621-73-6) is a useful research chemical.
Molecular Weight:	195.60
Molecular Formula:	C9H6ClNO2
Canonical SMILES:	C1=CC2=C(C=C(N2)C(=O)O)C(=C1)Cl
InChI:	InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
InChI Key:	VXZHQADIRFFCMJ-UHFFFAOYSA-N
Boiling Point:	449.7 °C at 760 mmHg
Density:	1.548 g/cm³
MDL:	MFCD02664470
LogP:	2.51950

Publication Number	Title	Priority Date
WO-2020243135-A1	Fused heterocyclic derivatives	20190528
WO-2020221826-A1	Novel indole-2-carboxamides active against the hepatitis b virus (hbv)	20190430
TW-202106687-A	Novel indole-2-carboxamides active against the hepatitis b virus (hbv)	20190430
WO-2020089453-A1	Novel 6,7-dihydro-4h-pyrazolo[1,5-a]pyrazine indole-2-carboxamides active against the hepatitis b virus (hbv)	20181102
WO-2020089455-A1	6,7-dihydro-4h-pyrazolo[1,5-a]pyrazine indole-2-carboxamides active against the hepatitis b virus (hbv)	20181102

PMID	Publication Date	Title	Journal
15115392	20040506	Non-peptidic small-molecule inhibitors of the single-chain hepatitis C virus NS3 protease/NS4A cofactor complex discovered by structure-based NMR screening	Journal of medicinal chemistry

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	222
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.0087061
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	195.0087061
Rotatable Bond Count:	1
Topological Polar Surface Area:	53.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9