4-(2-oxo-1,3-oxazinan-3-yl)benzoic acid

• ChemBase ID: 80438
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: O=C(c1ccc(cc1)N1CCCOC1=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)N1CCCOC1=O
• InChI: InChI=1S/C11H11NO4/c13-10(14)8-2-4-9(5-3-8)12-6-1-7-16-11(12)15/h2-5H,1,6-7H2,(H,13,14)
• InChIKey: IXFLJRWKXYVANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-1,3-oxazinan-3-yl)benzoic acid
• IUPAC Traditional name: 4-(2-oxo-1,3-oxazinan-3-yl)benzoic acid
• Synonyms: 4-(2-Oxo-1,3-oxazinan-3-yl)benzoic acid

Database IDs

• MDL Number: MFCD09907669
• PubChem SID: 162067558
• PubChem CID: 18453188

CALCULATED PROPERTIES

• Acid pKa: 4.0984273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17491338
• LogD (pH = 7.4): -1.8595964
• Log P: 1.240331
• Molar Refractivity: 55.8131 cm^3
• Polarizability: 21.25334 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant