1-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole

• ChemBase ID: 307949
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: n1cn(c2c1CCCC2)C
• Canonical SMILES: Cn1cnc2c1CCCC2
• InChI: InChI=1S/C8H12N2/c1-10-6-9-7-4-2-3-5-8(7)10/h6H,2-5H2,1H3
• InChIKey: OBEFWOVHXQTYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-4,5,6,7-tetrahydro-1,3-benzodiazole
• Synonyms: 1-methyl-4,5,6,7-tetrahydro-1H-benzimidazole

Database IDs

• CAS Number: 1837-49-6
• MDL Number: MFCD09837142

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.23589997
• LogD (pH = 7.4): 1.0416015
• Log P: 1.1687157
• Molar Refractivity: 40.9994 cm^3
• Polarizability: 15.382064 Å^3
• Polar Surface Area: 17.82 Å^2