2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)benzoic acid

• ChemBase ID: 40846
• Molecular Formular: C16H11NO5
• Molecular Mass: 297.26224
• Monoisotopic Mass: 297.06372246
• SMILES: C(=O)(c1c(C(=O)O)cccc1)c1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H11NO5/c18-14-8-22-13-6-5-9(7-12(13)17-14)15(19)10-3-1-2-4-11(10)16(20)21/h1-7H,8H2,(H,17,18)(H,20,21)
• InChIKey: FPGWDOSSOOODIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(3-oxo-2,4-dihydro-1,4-benzoxazine-6-carbonyl)benzoic acid
• Synonyms: 2-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]benzenecarboxylic acid; 2-[(3-Oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-carbonyl]benzenecarboxylic acid

Database IDs

• CAS Number: 26513-80-4
• MDL Number: MFCD03012223
• PubChem SID: 162045609
• PubChem CID: 1717460

CALCULATED PROPERTIES

• Acid pKa: 3.480953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13842928
• LogD (pH = 7.4): -1.509471
• Log P: 1.8715498
• Molar Refractivity: 78.6568 cm^3
• Polarizability: 29.182503 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 173 °C; 172-173°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%