3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carbaldehyde

• ChemBase ID: 801081
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c12OCC(=O)Nc1cc(cc2)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C9H7NO3/c11-4-6-1-2-8-7(3-6)10-9(12)5-13-8/h1-4H,5H2,(H,10,12)
• InChIKey: VHKABBARGFUYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carbaldehyde
• IUPAC Traditional name: 3-oxo-2,4-dihydro-1,4-benzoxazine-6-carbaldehyde
• Synonyms: 3-Oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbaldehyde

Database IDs

• CAS Number: 200195-15-9

CALCULATED PROPERTIES

• Acid pKa: 11.494207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46711588
• LogD (pH = 7.4): 0.46708307
• Log P: 0.4671163
• Molar Refractivity: 47.4091 cm^3
• Polarizability: 17.096466 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%