methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate

• ChemBase ID: 43764
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: N1c2c(OCC1=O)cc(C(=O)OC)cc2
• Canonical SMILES: COC(=O)c1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C10H9NO4/c1-14-10(13)6-2-3-7-8(4-6)15-5-9(12)11-7/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: HBGXBRNLTSFTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
• IUPAC Traditional name: methyl 3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxylate
• Synonyms: Methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate

Database IDs

• CAS Number: 142166-00-5
• MDL Number: MFCD07774184
• PubChem SID: 162048527
• PubChem CID: 10845978

CALCULATED PROPERTIES

• Acid pKa: 11.278785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7580902
• LogD (pH = 7.4): 0.7580364
• Log P: 0.7580909
• Molar Refractivity: 52.8504 cm^3
• Polarizability: 19.655901 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258 °C; 256-258°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%