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

• ChemBase ID: 271621
• Molecular Formular: C13H12BrNO3
• Molecular Mass: 310.14328
• Monoisotopic Mass: 309.00005525
• SMILES: n1c(c(oc1CCC(=O)O)c1ccc(cc1)Br)C
• Canonical SMILES: OC(=O)CCc1nc(c(o1)c1ccc(cc1)Br)C
• InChI: InChI=1S/C13H12BrNO3/c1-8-13(9-2-4-10(14)5-3-9)18-11(15-8)6-7-12(16)17/h2-5H,6-7H2,1H3,(H,16,17)
• InChIKey: WEBXMUPUHCYZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09805710
• PubChem SID: 164327531
• PubChem CID: 20118832

CALCULATED PROPERTIES

• Acid pKa: 4.498411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2888106
• LogD (pH = 7.4): -0.47989386
• Log P: 2.330414
• Molar Refractivity: 69.3294 cm^3
• Polarizability: 27.85961 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.299

Product Information

• Purity: 95%