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

• ChemBase ID: 75950
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: n1(c2c(cccc2)nc1CN)C
• Canonical SMILES: NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C9H11N3/c1-12-8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,6,10H2,1H3
• InChIKey: GFQZSGGPNZDNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-1,3-benzodiazol-2-yl)methanamine
• IUPAC Traditional name: (1-methyl-1,3-benzodiazol-2-yl)methanamine
• Synonyms: (1-methyl-1H-benzimidazol-2-yl)methylamine; 1-(1-methyl-1H-benzimidazol-2-yl)methanamine; (1-Methyl-1H-benzimidazol-2-yl)methylamine; 2-(Aminomethyl)-1-methyl-1H-benzimidazole 97%

Database IDs

• CAS Number: 20028-40-4
• MDL Number: MFCD00457746
• PubChem SID: 162040868
• PubChem CID: 800907

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7784152
• LogD (pH = 7.4): -0.089697555
• Log P: 0.68211496
• Molar Refractivity: 47.6656 cm^3
• Polarizability: 19.822851 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%; 98%