4-(5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)butanoic acid

• ChemBase ID: 18414
• Molecular Formular: C11H10ClNO4
• Molecular Mass: 255.6544
• Monoisotopic Mass: 255.02983549
• SMILES: c1(=O)n(c2c(o1)ccc(c2)Cl)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1c(=O)oc2c1cc(Cl)cc2
• InChI: InChI=1S/C11H10ClNO4/c12-7-3-4-9-8(6-7)13(11(16)17-9)5-1-2-10(14)15/h3-4,6H,1-2,5H2,(H,14,15)
• InChIKey: YOXRRGXKFKSAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)butanoic acid
• IUPAC Traditional name: 4-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid
• Synonyms: 4-(5-Chloro-2-oxo-benzooxazol-3-yl)-butyric acid

Database IDs

• MDL Number: MFCD08056110
• PubChem SID: 160981721
• PubChem CID: 6486614

CALCULATED PROPERTIES

• Acid pKa: 3.5544965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13583137
• LogD (pH = 7.4): -1.5549886
• Log P: 1.8033946
• Molar Refractivity: 59.7239 cm^3
• Polarizability: 23.20478 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false