5-(3-bromophenyl)-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 90263
• Molecular Formular: C10H6BrNO3
• Molecular Mass: 268.06354
• Monoisotopic Mass: 266.95310506
• SMILES: o1ncc(c1c1cccc(c1)Br)C(=O)O
• Canonical SMILES: Brc1cccc(c1)c1oncc1C(=O)O
• InChI: InChI=1S/C10H6BrNO3/c11-7-3-1-2-6(4-7)9-8(10(13)14)5-12-15-9/h1-5H,(H,13,14)
• InChIKey: POEXJBZCKRYPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromophenyl)-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(3-bromophenyl)-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-(3-Bromophenyl)isoxazole-4-carboxylic acid

Database IDs

• CAS Number: 887408-13-1
• PubChem SID: 162077095
• PubChem CID: 22831700

CALCULATED PROPERTIES

• Acid pKa: 4.1307683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.946916
• LogD (pH = 7.4): -0.7480088
• Log P: 2.3313532
• Molar Refractivity: 57.3927 cm^3
• Polarizability: 22.478624 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true