5-methoxy-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 813212
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c12[nH]c(nc1cc(cc2)OC)N
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)N
• InChI: InChI=1S/C8H9N3O/c1-12-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H3,9,10,11)
• InChIKey: FXFSGALQLLEBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 2-amino-5-methoxybenzimidazole
• Synonyms: 5-METHOXY-1H-BENZIMIDAZOL-2-AMINE

Database IDs

• CAS Number: 6232-91-3

CALCULATED PROPERTIES

• Acid pKa: 12.889969
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4641421
• LogD (pH = 7.4): -0.055699065
• Log P: 0.9571568
• Molar Refractivity: 45.6054 cm^3
• Polarizability: 18.292019 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%