(2-methyl-1H-1,3-benzodiazol-5-yl)methanamine

• ChemBase ID: 307661
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: n1c([nH]c2c1cc(cc2)CN)C
• Canonical SMILES: NCc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C9H11N3/c1-6-11-8-3-2-7(5-10)4-9(8)12-6/h2-4H,5,10H2,1H3,(H,11,12)
• InChIKey: XFMATJBLGFMLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-1H-1,3-benzodiazol-5-yl)methanamine
• IUPAC Traditional name: (2-methyl-1H-1,3-benzodiazol-5-yl)methanamine
• Synonyms: 1-(2-methyl-1H-benzimidazol-5-yl)methanamine

Database IDs

• CAS Number: 267875-44-5
• MDL Number: MFCD18374949

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0841668
• LogD (pH = 7.4): -1.376709
• Log P: 0.50833714
• Molar Refractivity: 47.8826 cm^3
• Polarizability: 19.82133 Å^3
• Polar Surface Area: 54.7 Å^2