5-Chloroindole-3-carboxylic Acid - CAS 10406-05-0

Catalog:	BB001313
Product Name:	5-Chloroindole-3-carboxylic Acid
CAS:	10406-05-0
Synonyms:	5-chloro-1H-indole-3-carboxylic acid; 5-chloro-1H-indole-3-carboxylic acid

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Computed Properties

IUPAC Name:	5-chloro-1H-indole-3-carboxylic acid
Description:	5-Chloroindole-3-carboxylic Acid (CAS# 10406-05-0) is a useful research chemical.
Molecular Weight:	195.60
Molecular Formula:	C9H6ClNO2
Canonical SMILES:	C1=CC2=C(C=C1Cl)C(=CN2)C(=O)O
InChI:	InChI=1S/C9H6ClNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13)
InChI Key:	XUDITEOFEQOSAK-UHFFFAOYSA-N
Boiling Point:	449.7 °C at 760 mmHg
Density:	1.548 g/cm³
Storage:	Store at room temperature.
LogP:	2.51950

Publication Number	Title	Priority Date
WO-2021138434-A1	Compounds and compositions for treating conditions associated with sting activity	20191231
WO-2020106695-A1	Methods of treating cancer	20181119
TW-202038943-A	Methods of treating cancer	20181119
EP-3883605-A1	Methods of treating cancer	20181119
TW-201925194-A	Bismuth compound and its use	20171120

PMID	Publication Date	Title	Journal
22259431	20120101	5-Chloro-1H-indole-3-carb-oxy-lic acid	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, 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
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6