2,5-Dimethylindole - CAS 1196-79-8

Catalog:	BB004576
Product Name:	2,5-Dimethylindole
CAS:	1196-79-8
Synonyms:	2,5-dimethyl-1H-indole

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Computed Properties

IUPAC Name:	2,5-dimethyl-1H-indole
Description:	2,5-Dimethylindole (CAS# 1196-79-8) is a useful research chemical.
Molecular Weight:	145.20
Molecular Formula:	C10H11N
Canonical SMILES:	CC1=CC2=C(C=C1)NC(=C2)C
InChI:	InChI=1S/C10H11N/c1-7-3-4-10-9(5-7)6-8(2)11-10/h3-6,11H,1-2H3
InChI Key:	ZFLFWZRPMDXJCW-UHFFFAOYSA-N
Boiling Point:	281.5 °C at 760 mmHg
Melting Point:	112-113 °C
Purity:	> 97.0 % (GC)
Density:	1.08 g/cm³
Appearance:	Off-white to pale pink or light brown solid
Storage:	Keep tightly closed. Store in a cool dry place.
MDL:	MFCD00005621
LogP:	2.78470

Publication Number	Title	Priority Date
CN-111638106-A	Dry chemical analysis quality control substance for urine	20200609
US-2021301175-A1	Polishing composition	20200330
WO-2021072487-A1	Sulfonamide compounds and the use thereof in the treatment of cancer	20191015
WO-2021016191-A1	C17 polar-substituted heteroaromatic synthetic triterpenoids and methods of use thereof	20190719
WO-2020227180-A1	Sulfur and amide tropolone inhibitors of nucleotidyl transferases and uses therefor	20190503

PMID	Publication Date	Title	Journal
16258625	20051101	Indole ring oxidation by activated leukocytes prevents the production of hypochlorous acid	Brazilian journal of medical and biological research = Revista brasileira de pesquisas medicas e biologicas
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	144
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	145.089149355
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	145.089149355
Rotatable Bond Count:	0
Topological Polar Surface Area:	15.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9