2-(pyrrolidin-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 308861
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(nc2c([nH]1)cccc2)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H13N3/c1-2-6-10-9(5-1)12-11(13-10)14-7-3-4-8-14/h1-2,5-6H,3-4,7-8H2,(H,12,13)
• InChIKey: RXWCRIKVVODMRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-pyrrolidinyl)-1H-benzimidazole

Database IDs

• CAS Number: 120161-06-0
• MDL Number: MFCD08277409

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7896937
• LogD (pH = 7.4): 2.4349797
• Log P: 2.4575953
• Molar Refractivity: 56.4114 cm^3
• Polarizability: 22.446926 Å^3
• Polar Surface Area: 31.92 Å^2