1-Methylindole-3-acetic Acid - CAS 1912-48-7

Catalog:	BB014800
Product Name:	1-Methylindole-3-acetic Acid
CAS:	1912-48-7
Synonyms:	2-(1-methyl-3-indolyl)acetic acid; 2-(1-methylindol-3-yl)acetic acid

Technical Data

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Computed Properties

IUPAC Name:	2-(1-methylindol-3-yl)acetic acid
Description:	1-Methylindole-3-acetic Acid (CAS# 1912-48-7) is a N-methylated derivative of Indole-3-acetic acid, a natural auxin, with plant growth regulating activity.
Molecular Weight:	189.21
Molecular Formula:	C11H11NO2
Canonical SMILES:	CN1C=C(C2=CC=CC=C21)CC(=O)O
InChI:	InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14)
InChI Key:	NAIPEFIYIQFVFC-UHFFFAOYSA-N
Boiling Point:	392 °C at 760 mmHg
Density:	1.2 g/cm³
MDL:	MFCD00130160
LogP:	1.80540

Publication Number	Title	Priority Date
CN-111196801-A	Aporphine alkaloid derivative and preparation method and application thereof	20200114
WO-2021066573-A1	Novel compound and use thereof in treating autoimmune diseases	20191004
KR-20210040803-A	Compounds and pharmaceutical compositions for treating autoimmune diseases	20191004
US-2020352918-A1	Compounds and methods for treating or preventing fibrosis	20190507
WO-2020084131-A1	Aminopeptidase a inhibitors and pharmaceutical compositions comprising the same	20181026

PMID	Publication Date	Title	Journal
17481907	20070701	Binding of ring-substituted indole-3-acetic acids to human serum albumin	Bioorganic & medicinal chemistry
16141651	20050801	Effect of indole-3-acetic acid derivatives on neuroepithelium in rat embryos	The Journal of toxicological sciences
12182852	20020916	Halogenated indole-3-acetic acids as oxidatively activated prodrugs with potential for targeted cancer therapy	Bioorganic & medicinal chemistry letters

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[2168559-63-3]
2-(6-Methyl-2-pyridyl)acetic Acid Hydrochloride

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, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	229
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	189.078978594
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	189.078978594
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5