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

• ChemBase ID: 253018
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c1(oc(nc1)CCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cnc(o1)CCC(=O)O
• InChI: InChI=1S/C13H13NO4/c1-17-10-4-2-9(3-5-10)11-8-14-12(18-11)6-7-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
• InChIKey: XNECMDGPKZMMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11107672
• PubChem SID: 164308928
• PubChem CID: 28365659

CALCULATED PROPERTIES

• Acid pKa: 4.3306956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.076628834
• LogD (pH = 7.4): -1.6679046
• Log P: 1.2726198
• Molar Refractivity: 63.5783 cm^3
• Polarizability: 25.818077 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.469

Product Information

• Purity: 95%