2-Amino-1-(4-methylbenzyl)benzimidazole - CAS 37743-74-1

Catalog:	BB055012
Product Name:	2-Amino-1-(4-methylbenzyl)benzimidazole
CAS:	37743-74-1
Synonyms:	1-(4-Methylbenzyl)-2-aminobenzimidazole; 1-[(4-Methylphenyl)methyl]-1H-benzimidazol-2-amine; 1-(4-Methyl-benzyl)-1H-benzoimidazol-2-ylamine; 1-(4-Methylbenzyl)-1H-benzimidazol-2-amine; 1-(4-Methylbenzyl)-1H-benzo[d]imidazol-2-amine; 1-[(4-Methylphenyl)methyl]-1H-1,3-benzodiazol-2-amine; 1-[(4-Methylphenyl)methyl]benzimidazol-2-amine

Technical Data

IUPAC Name:	1-[(4-methylphenyl)methyl]benzimidazol-2-amine
Description:	2-Amino-1-(4-methylbenzyl)benzimidazole is an intermediate in the synthesis of Yan 7874 (Y100510) which is a potential drug in the treatment of narcolepsy, insomnia and maybe other sleep and vigilance disorders. Yan 7874 is a orexin 2 receptor agonist, yet the efficacy of Yan 7874 also appears weak, and should also be clearly improved to make it useful as a drug or research tool.
Molecular Weight:	237.31
Molecular Formula:	C15H15N3
Canonical SMILES:	CC1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2N
InChI:	InChI=1S/C15H15N3/c1-11-6-8-12(9-7-11)10-18-14-5-3-2-4-13(14)17-15(18)16/h2-9H,10H2,1H3,(H2,16,17)
InChI Key:	HUXAXCIUQJSPOG-UHFFFAOYSA-N
Solubility:	CHCl3, DCM, MeOH, Acetone, Acetonitrile
Storage:	20°C
References:	Turku, Ainoleena., et al. PloS one, 12, e0178526 (2017).

Complexity:	273
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	237.126597491
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	237.126597491
Rotatable Bond Count:	2
Topological Polar Surface Area:	43.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9