2-({[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl}sulfanyl)propanoic acid

• ChemBase ID: 263603
• Molecular Formular: C13H12ClNO3S
• Molecular Mass: 297.75728
• Monoisotopic Mass: 297.02264193
• SMILES: c1(oc(nc1)CSC(C(=O)O)C)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C(SCc1ncc(o1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C13H12ClNO3S/c1-8(13(16)17)19-7-12-15-6-11(18-12)9-2-4-10(14)5-3-9/h2-6,8H,7H2,1H3,(H,16,17)
• InChIKey: XQNVKJQDDKBJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 2-({[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl}sulfanyl)propanoic acid
• Synonyms: 2-({[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl}sulfanyl)propanoic acid

Database IDs

• MDL Number: MFCD12655852
• PubChem SID: 164319513
• PubChem CID: 43091593

CALCULATED PROPERTIES

• Acid pKa: 4.169804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2110697
• LogD (pH = 7.4): -0.49537086
• Log P: 2.5584614
• Molar Refractivity: 74.2329 cm^3
• Polarizability: 30.091047 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.889

Product Information

• Purity: 95%