3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoic acid

• ChemBase ID: 253065
• Molecular Formular: C12H9Cl2NO3
• Molecular Mass: 286.11076
• Monoisotopic Mass: 284.99594851
• SMILES: c1(c2c(cc(cc2)Cl)Cl)oc(nc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ncc(o1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H9Cl2NO3/c13-7-1-2-8(9(14)5-7)10-6-15-11(18-10)3-4-12(16)17/h1-2,5-6H,3-4H2,(H,16,17)
• InChIKey: ZQEJOLXAIUSMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691330
• PubChem SID: 164308975
• PubChem CID: 16227596

CALCULATED PROPERTIES

• Acid pKa: 4.1596856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2813756
• LogD (pH = 7.4): -0.4221596
• Log P: 2.6383805
• Molar Refractivity: 66.7247 cm^3
• Polarizability: 27.12237 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.649

Product Information

• Purity: 95%