6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 798500
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: Cl.C(=O)(C1CCc2c([nH]cn2)C1)N1CCCC1
• Canonical SMILES: O=C(C1CCc2c(C1)[nH]cn2)N1CCCC1.Cl
• InChI: InChI=1S/C12H17N3O.ClH/c16-12(15-5-1-2-6-15)9-3-4-10-11(7-9)14-8-13-10;/h8-9H,1-7H2,(H,13,14);1H
• InChIKey: VIQQUDRWPRGFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 5-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-3H-1,3-benzodiazole hydrochloride
• Synonyms: 1-pyrrolidinyl(4,5,6,7-tetrahydro-1h-benzimidazol-6-yl)methanone hydrochloride

Database IDs

• CAS Number: 132036-42-1

CALCULATED PROPERTIES

• Acid pKa: 12.6727085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49032655
• LogD (pH = 7.4): 0.17922324
• Log P: 0.21399112
• Molar Refractivity: 61.4992 cm^3
• Polarizability: 23.470993 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%