3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoic acid

• ChemBase ID: 271233
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: n1c(c(oc1CCC(=O)O)c1ccccc1)C
• Canonical SMILES: OC(=O)CCc1nc(c(o1)c1ccccc1)C
• InChI: InChI=1S/C13H13NO3/c1-9-13(10-5-3-2-4-6-10)17-11(14-9)7-8-12(15)16/h2-6H,7-8H2,1H3,(H,15,16)
• InChIKey: VDQCGNBJGMCHAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoic acid
• Synonyms: 3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD09807973
• PubChem SID: 164327143
• PubChem CID: 12660762

CALCULATED PROPERTIES

• Acid pKa: 4.650346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.655451
• LogD (pH = 7.4): -1.1220877
• Log P: 1.5616614
• Molar Refractivity: 61.7066 cm^3
• Polarizability: 25.054602 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.419

Product Information

• Purity: 95%