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

• ChemBase ID: 306623
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1NCCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1
• InChI: InChI=1S/C12H15N3/c1-8-4-5-9-11(7-8)15-12(14-9)10-3-2-6-13-10/h4-5,7,10,13H,2-3,6H2,1H3,(H,14,15)
• InChIKey: GHTGLFGDGAUKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-(pyrrolidin-2-yl)-3H-1,3-benzodiazole
• Synonyms: 6-methyl-2-pyrrolidin-2-yl-1H-benzimidazole; 6-METHYL-2-PYRROLIDIN-2-YL-1H-BENZOIMIDAZOLE

Database IDs

• CAS Number: 885278-00-2
• MDL Number: MFCD06738999

CALCULATED PROPERTIES

• Acid pKa: 11.62079
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1026297
• LogD (pH = 7.4): 0.18912113
• Log P: 2.0221944
• Molar Refractivity: 59.871 cm^3
• Polarizability: 24.621126 Å^3
• Polar Surface Area: 40.71 Å^2

PROPERTIES

Product Information

• Purity: 98%