methyl 6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate

• ChemBase ID: 51031
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c1(c2c(NC(=O)CO2)cc(c1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C)cc2c1OCC(=O)N2
• InChI: InChI=1S/C11H11NO4/c1-6-3-7(11(14)15-2)10-8(4-6)12-9(13)5-16-10/h3-4H,5H2,1-2H3,(H,12,13)
• InChIKey: AQYCWSHDYILNJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
• IUPAC Traditional name: methyl 6-methyl-3-oxo-2,4-dihydro-1,4-benzoxazine-8-carboxylate
• Synonyms: Methyl 6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate

Database IDs

• CAS Number: 141761-86-6
• MDL Number: MFCD14584845
• PubChem SID: 162055794
• PubChem CID: 15665686

CALCULATED PROPERTIES

• Log P: 1.2715123
• Molar Refractivity: 57.8916 cm^3
• Polarizability: 21.410301 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.458009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2715118
• LogD (pH = 7.4): 1.2714761

PROPERTIES

Physical Property

• Melting Point: 210 - 211 °C; 210-211°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%