2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide dihydrochloride

• ChemBase ID: 798401
• Molecular Formular: C13H18Cl2N4O
• Molecular Mass: 317.21422
• Monoisotopic Mass: 316.08576658
• SMILES: Cl.Cl.c12[nH]c(nc1c(ccc2)C(=O)N)[C@@]1(NCCC1)C
• Canonical SMILES: NC(=O)c1cccc2c1nc([nH]2)[C@@]1(C)CCCN1.Cl.Cl
• InChI: InChI=1S/C13H16N4O.2ClH/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12;;/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17);2*1H/t13-;;/m1../s1
• InChIKey: DSBSVDCHFMEYBX-FFXKMJQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide dihydrochloride
• IUPAC Traditional name: veliparib dihydrochloride
• Synonyms: 2-((2r)-2-methyl-2-pyrrolidinyl)-1h-benzimidazole-4-carboxamide dihydrochloride

Database IDs

• CAS Number: 912445-05-7

CALCULATED PROPERTIES

• Acid pKa: 10.230939
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.348264
• LogD (pH = 7.4): -1.1138562
• Log P: 0.52139205
• Molar Refractivity: 68.6215 cm^3
• Polarizability: 27.487911 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%