1,3-Dimethylbenzimidazol-2(3H)-one - CAS 3097-21-0

Catalog:	BB020767
Product Name:	1,3-Dimethylbenzimidazol-2(3H)-one
CAS:	3097-21-0
Synonyms:	1,3-dimethyl-2-benzimidazolone; 1,3-dimethylbenzimidazol-2-one

Technical Data

Patents

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Computed Properties

IUPAC Name:	1,3-dimethylbenzimidazol-2-one
Description:	1,3-Dimethylbenzimidazol-2(3H)-one (CAS# 3097-21-0) is useful chemical in organic synthesis.
Molecular Weight:	162.19
Molecular Formula:	C9H10N2O
Canonical SMILES:	CN1C2=CC=CC=C2N(C1=O)C
InChI:	InChI=1S/C9H10N2O/c1-10-7-5-3-4-6-8(7)11(2)9(10)12/h3-6H,1-2H3
InChI Key:	NOJXCBIUEXCLMZ-UHFFFAOYSA-N
Boiling Point:	240 °C at 760 mmHg
Density:	1.182 g/cm³
MDL:	MFCD00224248
LogP:	0.87700

Publication Number	Title	Priority Date
CN-110904041-A	Medicine for promoting hemopoietic stem cell expansion and application thereof	20191205
EP-3670662-A1	Enzymatic hexosaminidation of lactose	20181220
WO-2020126613-A1	Enzymatic hexosaminidation of lactose	20181220
CN-110818609-A	Preparation method and application of 3-acetyl indole BRPF1 inhibitor	20180811
JP-2021521142-A	Condensed cyclic urea derivative as a CRHR2 antagonist	20180409

PMID	Publication Date	Title	Journal
18558667	20080710	Toward prediction of alkane/water partition coefficients	Journal of medicinal chemistry
16134941	20050908	Theoretical and experimental design of atypical kinase inhibitors: application to p38 MAP kinase	Journal of medicinal chemistry

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Complexity:	185
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.079312947
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	162.079312947
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5