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

• ChemBase ID: 24733
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1c([nH]c2c1c(ccc2)C)C1NCCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN1
• InChI: InChI=1S/C12H15N3/c1-8-4-2-5-9-11(8)15-12(14-9)10-6-3-7-13-10/h2,4-5,10,13H,3,6-7H2,1H3,(H,14,15)
• InChIKey: KUFMTQOQTXECOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 4-Methyl-2-pyrrolidin-2-yl-1H-benzimidazole

Database IDs

• CAS Number: 915923-77-2
• MDL Number: MFCD08691450; MFCD20502481
• PubChem SID: 160988040
• PubChem CID: 44827667

CALCULATED PROPERTIES

• Acid pKa: 11.920335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.108406
• LogD (pH = 7.4): 0.16828784
• Log P: 2.0221944
• Molar Refractivity: 59.871 cm^3
• Polarizability: 24.622631 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false