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

• ChemBase ID: 807653
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c12[nH]c(nc1cc(cc2)C)C=O
• Canonical SMILES: O=Cc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C9H8N2O/c1-6-2-3-7-8(4-6)11-9(5-12)10-7/h2-5H,1H3,(H,10,11)
• InChIKey: MLUADZVRNSJOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-1,3-benzodiazole-2-carbaldehyde; 6-methyl-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 5-methyl-1H-1,3-benzodiazole-2-carbaldehyde; 5-methyl-3H-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1H-BENZIMIDAZOLE-2-CARBOXALDEHYDE, 5-METHYL-; 6-METHYL-1H-BENZOIMIDAZOLE-2-CARBALDEHYDE

Database IDs

• CAS Number: 883541-93-3

CALCULATED PROPERTIES

• Acid pKa: 9.401061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.14757
• LogD (pH = 7.4): 2.1478338
• Log P: 2.1516654
• Molar Refractivity: 46.0577 cm^3
• Polarizability: 18.323425 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%