2-Methyl-1H-indole-5-carboxylic Acid - CAS 496946-80-6

Catalog:	BB026796
Product Name:	2-Methyl-1H-indole-5-carboxylic Acid
CAS:	496946-80-6
Synonyms:	2-methyl-1H-indole-5-carboxylic acid; 2-methyl-1H-indole-5-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	2-methyl-1H-indole-5-carboxylic acid
Description:	2-Methyl-1H-indole-5-carboxylic Acid (CAS# 496946-80-6) is a useful research chemical.
Molecular Weight:	175.18
Molecular Formula:	C10H9NO2
Canonical SMILES:	CC1=CC2=C(N1)C=CC(=C2)C(=O)O
InChI:	InChI=1S/C10H9NO2/c1-6-4-8-5-7(10(12)13)2-3-9(8)11-6/h2-5,11H,1H3,(H,12,13)
InChI Key:	STRAEOQKYFMDMG-UHFFFAOYSA-N
LogP:	2.17450

Publication Number	Title	Priority Date
JP-2021024787-A	Heterocyclic compound	20190731
WO-2021020585-A1	Heterocyclic compound	20190731
WO-2021020586-A1	Heterocyclic compound	20190731
US-2020361920-A1	Isoxazole derivatives as fxr agonists and methods of use thereof	20190513
WO-2020027225-A1	Heterocyclic compound	20180731

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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:	217
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	175.063328530
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	175.063328530
Rotatable Bond Count:	1
Topological Polar Surface Area:	53.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6