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

• ChemBase ID: 44147
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N1(C(=O)C(Oc2c1ccc(C(=O)OC)c2)C)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)OC(C(=O)N2C)C
• InChI: InChI=1S/C12H13NO4/c1-7-11(14)13(2)9-5-4-8(12(15)16-3)6-10(9)17-7/h4-7H,1-3H3
• InChIKey: UEYUTFWHRDPPML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11553036
• PubChem SID: 162048910
• PubChem CID: 43811195

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1909212
• LogD (pH = 7.4): 1.1909212
• Log P: 1.1909212
• Molar Refractivity: 60.4602 cm^3
• Polarizability: 23.308716 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%