methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

• ChemBase ID: 44114
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: N1c2cc(C(=O)OC)ccc2OCC1=O
• Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C10H9NO4/c1-14-10(13)6-2-3-8-7(4-6)11-9(12)5-15-8/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: WPGYGHFVLMZWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
• IUPAC Traditional name: methyl 3-oxo-2,4-dihydro-1,4-benzoxazine-6-carboxylate
• Synonyms: Methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate; Methyl 3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carboxylate; 3-Oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid methyl ester; Methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate; 3,4-Dihydro-6-(methoxycarbonyl)-3-oxo-2H-1,4-benzoxazine; Methyl 3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-carboxylate

Database IDs

• CAS Number: 202195-67-3
• MDL Number: MFCD03036646
• PubChem SID: 162048877
• PubChem CID: 2974054

CALCULATED PROPERTIES

• Acid pKa: 11.443948
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75809044
• LogD (pH = 7.4): 0.7580536
• Log P: 0.7580909
• Molar Refractivity: 52.8504 cm^3
• Polarizability: 19.655548 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-184°C; 183 - 185 °C; 183-185°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95+%; 97%