2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetaldehyde

• ChemBase ID: 272272
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N1(C(=O)COc2c1cccc2)CC=O
• Canonical SMILES: O=CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C10H9NO3/c12-6-5-11-8-3-1-2-4-9(8)14-7-10(11)13/h1-4,6H,5,7H2
• InChIKey: UOOVJUTYTFJOCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetaldehyde
• IUPAC Traditional name: 2-(3-oxo-2H-1,4-benzoxazin-4-yl)acetaldehyde
• Synonyms: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetaldehyde

Database IDs

• MDL Number: MFCD08704592
• PubChem SID: 164328182
• PubChem CID: 50990812

CALCULATED PROPERTIES

• Acid pKa: 14.47565
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.061952934
• LogD (pH = 7.4): -0.06195297
• Log P: -0.061952934
• Molar Refractivity: 49.1002 cm^3
• Polarizability: 18.944971 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.688

Product Information

• Purity: 95%