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

• ChemBase ID: 17624
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(nc2c([nH]1)cccc2)C1NCCC1
• Canonical SMILES: C1CNC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H13N3/c1-2-5-9-8(4-1)13-11(14-9)10-6-3-7-12-10/h1-2,4-5,10,12H,3,6-7H2,(H,13,14)
• InChIKey: FHGVBMUGKDNVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-Pyrrolidin-2-yl-1H-benzoimidazole; 2-Pyrrolidin-2-yl-1H-benzimidazole dihydrochloride; 2-(2-pyrrolidinyl)-1H-benzimidazole; 2-(pyrrolidin-2-yl)-1h-benzoimidazole; 2-(pyrrolidin-2-yl)-1H-benzo[d]imidazole

Database IDs

• CAS Number: 59592-35-7; 638141-64-7
• MDL Number: MFCD01859287
• PubChem SID: 160980931
• PubChem CID: 3145399

CALCULATED PROPERTIES

• Acid pKa: 11.408891
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6150115
• LogD (pH = 7.4): -0.32266426
• Log P: 1.5087731
• Molar Refractivity: 54.8298 cm^3
• Polarizability: 22.85728 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.756; 3.944

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%
• Salt Data: 2 HCl