5-methoxy-1,3-benzoxazole-2-carbaldehyde

• ChemBase ID: 804533
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c12oc(nc1cc(cc2)OC)C=O
• Canonical SMILES: COc1ccc2c(c1)nc(o2)C=O
• InChI: InChI=1S/C9H7NO3/c1-12-6-2-3-8-7(4-6)10-9(5-11)13-8/h2-5H,1H3
• InChIKey: NSGLFWFCOGXHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,3-benzoxazole-2-carbaldehyde
• IUPAC Traditional name: 5-methoxy-1,3-benzoxazole-2-carbaldehyde
• Synonyms: 5-METHOXY-1,3-BENZOXAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5409341
• LogD (pH = 7.4): 1.5409342
• Log P: 1.5409342
• Molar Refractivity: 45.2343 cm^3
• Polarizability: 18.253862 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%