1-(3,4-Dichlorophenyl)-2-[2,3-dihydro-2-imino-3-[(4-methylphenyl)methyl]-1H-benzimidazol-1-yl]ethanone Hydrobromide - CAS 1083170-93-7
Catalog: |
BB063210 |
Product Name: |
1-(3,4-Dichlorophenyl)-2-[2,3-dihydro-2-imino-3-[(4-methylphenyl)methyl]-1H-benzimidazol-1-yl]ethanone Hydrobromide |
CAS: |
1083170-93-7 |
Synonyms: |
1-(3,4-dichlorophenyl)-2-(2-imino-3-(4-methylbenzyl)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethanone hydrobromide |
IUPAC Name: | 1-(3,4-dichlorophenyl)-2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]ethanonehydrobromide |
Description: | 1-(3,4-Dichlorophenyl)-2-[2,3-dihydro-2-imino-3-[(4-methylphenyl)methyl]-1H-benzimidazol-1-yl]ethanone Hydrobromide 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: | 424.33 + (80.91) |
Molecular Formula: | C23H19Cl2N3O·HBr |
Canonical SMILES: | CC1=CC=C(C=C1)CN2C3=CC=CC=C3N(C2=N)CC(=O)C4=CC(=C(C=C4)Cl)Cl.Br |
InChI: | InChI=1S/C23H19Cl2N3O.BrH/c1-15-6-8-16(9-7-15)13-27-20-4-2-3-5-21(20)28(23(27)26)14-22(29)17-10-11-18(24)19(25)12-17/h2-12,26H,13-14H2,1H31H |
InChI Key: | QLUCPTCRJCKPDW-UHFFFAOYSA-N |
Solubility: | MeOH (partial), EtOH (partial), DMSO, DMF |
Appearance: | White Solid |
Storage: | Refrigerator |
References: | Turku, Ainoleena., et al. PloS one, 12, e0178526 (2017). |
Complexity: | 607 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 503.01668 |
Formal Charge: | 0 |
Heavy Atom Count: | 30 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 503.01668 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 47.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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