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

• ChemBase ID: 10811
• Molecular Formular: C9H13Cl2N3
• Molecular Mass: 234.12562
• Monoisotopic Mass: 233.04865279
• SMILES: n1c(n(c2c1cccc2)C)CN.Cl.Cl
• Canonical SMILES: NCc1nc2c(n1C)cccc2.Cl.Cl
• InChI: InChI=1S/C9H11N3.2ClH/c1-12-8-5-3-2-4-7(8)11-9(12)6-10;;/h2-5H,6,10H2,1H3;2*1H
• InChIKey: ALAGFOHTHUCTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20028-40-4
• MDL Number: MFCD06687785
• PubChem SID: 160974118
• PubChem CID: 16248225

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

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 0.533

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: 2HCl