(4-methyl-1H-1,3-benzodiazol-2-yl)methanamine

• ChemBase ID: 310396
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: n1c2c([nH]c1CN)cccc2C
• Canonical SMILES: NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C9H11N3/c1-6-3-2-4-7-9(6)12-8(5-10)11-7/h2-4H,5,10H2,1H3,(H,11,12)
• InChIKey: FWWGSHDHYQHMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1H-1,3-benzodiazol-2-yl)methanamine
• IUPAC Traditional name: (4-methyl-1H-1,3-benzodiazol-2-yl)methanamine
• Synonyms: 1-(4-methyl-1H-benzimidazol-2-yl)methanamine

Database IDs

• CAS Number: 933756-31-1
• MDL Number: MFCD12198503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5215474
• LogD (pH = 7.4): 0.16311839
• Log P: 0.9718603
• Molar Refractivity: 47.8101 cm^3
• Polarizability: 19.826021 Å^3
• Polar Surface Area: 54.7 Å^2