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

• ChemBase ID: 262803
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: c1(oc(nc1)CCC(=O)O)c1c(Br)cccc1
• Canonical SMILES: OC(=O)CCc1ncc(o1)c1ccccc1Br
• InChI: InChI=1S/C12H10BrNO3/c13-9-4-2-1-3-8(9)10-7-14-11(17-10)5-6-12(15)16/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: RFZVWEYACPUOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09803663
• PubChem SID: 164318713
• PubChem CID: 18071057

CALCULATED PROPERTIES

• Acid pKa: 3.7851496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4822727
• LogD (pH = 7.4): -1.0702016
• Log P: 2.1990438
• Molar Refractivity: 64.7379 cm^3
• Polarizability: 26.119072 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.03

Product Information

• Purity: 95%