1-Methylindole-2-carboxylic acid - CAS 16136-58-6

Catalog:	BB011737
Product Name:	1-Methylindole-2-carboxylic acid
CAS:	16136-58-6
Synonyms:	1-methylindole-2-carboxylic acid

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Computed Properties

IUPAC Name:	1-methylindole-2-carboxylic acid
Description:	1-Methylindole-2-carboxylic acid (CAS# 16136-58-6) is a useful research chemical.
Molecular Weight:	175.18
Molecular Formula:	C10H9NO2
Canonical SMILES:	CN1C2=CC=CC=C2C=C1C(=O)O
InChI:	InChI=1S/C10H9NO2/c1-11-8-5-3-2-4-7(8)6-9(11)10(12)13/h2-6H,1H3,(H,12,13)
InChI Key:	MAHAMBLNIDMREX-UHFFFAOYSA-N
Boiling Point:	389 °C at 760 mmHg
Melting Point:	212-213 °C (dec.)
Purity:	95 %
Density:	1.38 g/cm³
Appearance:	Beige crystalline powder
MDL:	MFCD00005801
LogP:	1.87650

Publication Number	Title	Priority Date
CN-112979672-A	11, 20-dicarbonyl oridonin 14-O esterified series derivatives and application thereof	20210305
CN-112209930-A	Istradefylline derivative and preparation method and application thereof	20201023
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CN-111196801-A	Aporphine alkaloid derivative and preparation method and application thereof	20200114
WO-2021119554-A1	Compositions and methods for potentiating immune activity	20191212

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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Related Functional Groups

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GHS Hazard Statement:	H302 (97.44%): 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:	1
Isotope Atom Count:	0
Monoisotopic Mass:	175.063328530
Rotatable Bond Count:	1
Topological Polar Surface Area:	42.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2