(5,6-dimethoxy-1H-1,3-benzodiazol-2-yl)methanamine

• ChemBase ID: 76983
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: n1c([nH]c2c1cc(c(c2)OC)OC)CN
• Canonical SMILES: NCc1nc2c([nH]1)cc(c(c2)OC)OC
• InChI: InChI=1S/C10H13N3O2/c1-14-8-3-6-7(4-9(8)15-2)13-10(5-11)12-6/h3-4H,5,11H2,1-2H3,(H,12,13)
• InChIKey: HRWTYPSEHDGINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,6-dimethoxy-1H-1,3-benzodiazol-2-yl)methanamine
• IUPAC Traditional name: (5,6-dimethoxy-1H-1,3-benzodiazol-2-yl)methanamine
• Synonyms: (5,6-Dimethoxy-1H-benzimidazol-2-yl)methylamine; 2-(Aminomethyl)-5,6-dimethoxy-1H-benzimidazole

Database IDs

• MDL Number: MFCD09881841
• PubChem SID: 162041882
• PubChem CID: 24252555

CALCULATED PROPERTIES

• Acid pKa: 11.816024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3423016
• LogD (pH = 7.4): -0.6535385
• Log P: 0.14309636
• Molar Refractivity: 55.6953 cm^3
• Polarizability: 23.04059 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant