2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 798400
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: c12[nH]c(nc1cccc2C(=O)N)[C@@]1(NCCC1)C
• Canonical SMILES: NC(=O)c1cccc2c1[nH]c(n2)[C@@]1(C)CCCN1
• InChI: InChI=1S/C13H16N4O/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)/t13-/m1/s1
• InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 2-[(2R)-2-methylpyrrolidin-2-yl]-3H-1,3-benzodiazole-4-carboxamide
• Synonyms: 2-((2r)-2-methyl-2-pyrrolidinyl)-1h-benzimidazole-7-carboxamide

Database IDs

• CAS Number: 912444-00-9

CALCULATED PROPERTIES

• Acid pKa: 9.209064
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3482246
• LogD (pH = 7.4): -1.1125934
• Log P: 0.18238126
• Molar Refractivity: 68.6215 cm^3
• Polarizability: 27.486767 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%