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

• ChemBase ID: 306854
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: n1c([nH]c2c1cc(cc2)OC)CN
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CN
• InChI: InChI=1S/C9H11N3O/c1-13-6-2-3-7-8(4-6)12-9(5-10)11-7/h2-4H,5,10H2,1H3,(H,11,12)
• InChIKey: FVXQBRISRBHAAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175530-52-6
• MDL Number: MFCD08059778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1791844
• LogD (pH = 7.4): -0.49183306
• Log P: 0.30076763
• Molar Refractivity: 49.2321 cm^3
• Polarizability: 20.53709 Å^3
• Polar Surface Area: 63.93 Å^2