5-(3-bromophenyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 114148
• Molecular Formular: C10H6BrNO3
• Molecular Mass: 268.06354
• Monoisotopic Mass: 266.95310506
• SMILES: c1(noc(c1)c1cc(Br)ccc1)C(=O)O
• Canonical SMILES: Brc1cccc(c1)c1onc(c1)C(=O)O
• InChI: InChI=1S/C10H6BrNO3/c11-7-3-1-2-6(4-7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
• InChIKey: HFKRALPUNLGDQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromophenyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(3-bromophenyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(3-bromophenyl)isoxazole-3-carboxylic acid

Database IDs

• CAS Number: 887979-15-9
• MDL Number: MFCD06410006
• PubChem SID: 162100604
• PubChem CID: 24730066

CALCULATED PROPERTIES

• Acid pKa: 3.9058876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1171823
• LogD (pH = 7.4): -0.4933362
• Log P: 2.7172036
• Molar Refractivity: 57.0207 cm^3
• Polarizability: 22.48011 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.847

Product Information

• Purity: 95+%; 98%