4-[(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]benzoic acid

• ChemBase ID: 91596
• Molecular Formular: C16H12ClNO4
• Molecular Mass: 317.72378
• Monoisotopic Mass: 317.04548555
• SMILES: O1c2c(cc(cc2)Cl)N(Cc2ccc(cc2)C(=O)O)C(=O)C1
• Canonical SMILES: Clc1ccc2c(c1)N(Cc1ccc(cc1)C(=O)O)C(=O)CO2
• InChI: InChI=1S/C16H12ClNO4/c17-12-5-6-14-13(7-12)18(15(19)9-22-14)8-10-1-3-11(4-2-10)16(20)21/h1-7H,8-9H2,(H,20,21)
• InChIKey: XZEKTECZBYSXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(6-chloro-3-oxo-2H-1,4-benzoxazin-4-yl)methyl]benzoic acid
• Synonyms: 4-(4-Carboxybenzyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD00269589
• PubChem SID: 162078295
• PubChem CID: 2735701

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1577401
• LogD (pH = 7.4): -0.5157368
• Log P: 2.6047807
• Molar Refractivity: 80.6146 cm^3
• Polarizability: 30.838076 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.0651507

PROPERTIES

Safety Information

• Storage Warning: Irritant