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

• ChemBase ID: 308809
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1(nc2c(n1C)cccc2)C1NCCC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCCN1
• InChI: InChI=1S/C12H15N3/c1-15-11-7-3-2-5-9(11)14-12(15)10-6-4-8-13-10/h2-3,5,7,10,13H,4,6,8H2,1H3
• InChIKey: YIOLXYNYYMDFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 524674-38-2
• MDL Number: MFCD05189299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3916756
• LogD (pH = 7.4): -0.10117276
• Log P: 1.732449
• Molar Refractivity: 59.7265 cm^3
• Polarizability: 24.619478 Å^3
• Polar Surface Area: 29.85 Å^2