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

• ChemBase ID: 238162
• Molecular Formular: C10H7BrN2O3
• Molecular Mass: 283.07818
• Monoisotopic Mass: 281.96400409
• SMILES: c1(nc(oc1N)c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)c1oc(c(n1)C(=O)O)N
• InChI: InChI=1S/C10H7BrN2O3/c11-6-3-1-5(2-4-6)9-13-7(10(14)15)8(12)16-9/h1-4H,12H2,(H,14,15)
• InChIKey: NXYWMDBKTKCWQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22391975
• PubChem SID: 164294072
• PubChem CID: 71756110

CALCULATED PROPERTIES

• Acid pKa: 4.391666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5231538
• LogD (pH = 7.4): -0.23197521
• Log P: 2.6624584
• Molar Refractivity: 70.3297 cm^3
• Polarizability: 23.036201 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.093

Product Information

• Purity: 95%