2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid

• ChemBase ID: 44390
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N1(C(=O)C(Oc2c1cc(C(=O)O)cc2)C)C
• Canonical SMILES: O=C1C(C)Oc2c(N1C)cc(cc2)C(=O)O
• InChI: InChI=1S/C11H11NO4/c1-6-10(13)12(2)8-5-7(11(14)15)3-4-9(8)16-6/h3-6H,1-2H3,(H,14,15)
• InChIKey: LUJIBMNZMWTEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
• IUPAC Traditional name: 2,4-dimethyl-3-oxo-2H-1,4-benzoxazine-6-carboxylic acid
• Synonyms: 2,4-Dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid

Database IDs

• MDL Number: MFCD11553054
• PubChem SID: 162049153
• PubChem CID: 43811199

CALCULATED PROPERTIES

• Acid pKa: 4.197697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47583798
• LogD (pH = 7.4): -2.1899948
• Log P: 0.84502715
• Molar Refractivity: 55.6911 cm^3
• Polarizability: 21.240051 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212 °C; 210-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%