methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate

• ChemBase ID: 101694
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c1(c2OCC(=O)Nc2ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc2c1OCC(=O)N2
• InChI: InChI=1S/C10H9NO4/c1-14-10(13)6-3-2-4-7-9(6)15-5-8(12)11-7/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: NIWLJRLGYZNNLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
• IUPAC Traditional name: methyl 3-oxo-2,4-dihydro-1,4-benzoxazine-8-carboxylate
• Synonyms: methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate

Database IDs

• CAS Number: 149396-34-9
• MDL Number: MFCD02930634
• PubChem SID: 162088541
• PubChem CID: 23770643

CALCULATED PROPERTIES

• Acid pKa: 11.460327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75809044
• LogD (pH = 7.4): 0.758055
• Log P: 0.7580909
• Molar Refractivity: 52.8504 cm^3
• Polarizability: 19.658167 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.285

Product Information

• Purity: 95%; 97%