2-Methylindole - CAS 95-20-5

Catalog:	BB041641
Product Name:	2-Methylindole
CAS:	95-20-5
Synonyms:	1H-Indole, 2-methyl-; Indole, 2-methyl-; NSC 7514

Technical Data

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Computed Properties

IUPAC Name:	2-methyl-1H-indole
Molecular Weight:	131.17
Molecular Formula:	C9H9N
Canonical SMILES:	CC1=CC2=CC=CC=C2N1
InChI:	InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
InChI Key:	BHNHHSOHWZKFOX-UHFFFAOYSA-N
Boiling Point:	272°C
Melting Point:	61°C
Purity:	≥95%
Density:	1.110±0.06 g/cm3
Solubility:	Soluble in Chloroform (Sparingly), Methanol (Slightly)
Appearance:	Yellow to Reddish-purple or Brown Crystals, Flakes, or Crystalline Powder
Storage:	Store at RT under inert atmosphere
MDL:	MFCD00005616
LogP:	2.47630
Vapor Pressure:	0.00603 [mmHg]

Publication Number	Title	Priority Date
WO-2021127561-A1	Isoindolinone and indazole compounds for the degradation of egfr	20191220
WO-2021119606-A1	Flow chemistry synthesis of isocyanates	20191212
US-2021163691-A1	Composition of thermosensitive hydrogels having altered reversible sol-gel transition property, and use thereof	20191129
WO-2021107298-A1	Temperature-sensitive hydrogel composition having changed reversible sol-gel transition property and use thereof	20191129
WO-2021098811-A1	Pyrazolo-heteroaryl derivative, preparation method therefor, and medical use thereof	20191121

PMID	Publication Date	Title	Journal
32092453	20200515	Differential activation of human pregnane X receptor PXR by isomeric mono-methylated indoles in intestinal and hepatic in vitro models	Toxicology letters
31201936	20191001	Mono-methylindoles induce CYP1A genes and inhibit CYP1A1 enzyme activity in human hepatocytes and HepaRG cells	Toxicology letters
22561404	20120801	7 Methyl indole ethyl isothiocyanate causes ROS mediated apoptosis and cell cycle arrest in endometrial cancer cells	Gynecologic oncology
22344701	20120501	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589)	Drug metabolism and disposition: the biological fate of chemicals
22425563	20120415	Prospective acetylcholinesterase inhibitory activity of indole and its analogs	Bioorganic & medicinal chemistry letters

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GHS Hazard Statement:	H318 (92.81%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement:	P280, P305+P351+P338, and P310
Signal Word:	Danger

Complexity:	122
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	131.073499291
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	131.073499291
Rotatable Bond Count:	0
Topological Polar Surface Area:	15.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5