2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetic acid

• ChemBase ID: 117913
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c1(cc(no1)CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)Cc1noc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H8ClNO3/c12-8-3-1-7(2-4-8)10-5-9(13-16-10)6-11(14)15/h1-5H,6H2,(H,14,15)
• InChIKey: LHGYCEYGPIOBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetic acid
• IUPAC Traditional name: [5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetic acid
• Synonyms: [5-(4-chlorophenyl)isoxazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD10036150
• PubChem SID: 162089421
• PubChem CID: 28808495

CALCULATED PROPERTIES

• Acid pKa: 4.1576858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.17382
• LogD (pH = 7.4): -0.52915555
• Log P: 2.532661
• Molar Refractivity: 58.2541 cm^3
• Polarizability: 23.353338 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.692

Product Information

• Purity: 95+%