5-methoxy-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 807651
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c12[nH]c(nc1cc(cc2)OC)C=O
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)C=O
• InChI: InChI=1S/C9H8N2O2/c1-13-6-2-3-7-8(4-6)11-9(5-12)10-7/h2-5H,1H3,(H,10,11)
• InChIKey: POZYPNUHAUMFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 5-methoxy-1H-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1H-BENZIMIDAZOLE-2-CARBOXALDEHYDE, 5-METHOXY-

Database IDs

• CAS Number: 38786-60-6

CALCULATED PROPERTIES

• Acid pKa: 9.5159235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4734377
• LogD (pH = 7.4): 1.4775771
• Log P: 1.4805727
• Molar Refractivity: 47.4797 cm^3
• Polarizability: 19.063591 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%