5-(4-nitrophenyl)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 283766
• Molecular Formular: C10H6N2O5
• Molecular Mass: 234.16504
• Monoisotopic Mass: 234.0276713
• SMILES: c1(c(ocn1)c1ccc([N+](=O)[O-])cc1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1ocnc1C(=O)O
• InChI: InChI=1S/C10H6N2O5/c13-10(14)8-9(17-5-11-8)6-1-3-7(4-2-6)12(15)16/h1-5H,(H,13,14)
• InChIKey: PUWYNVGKYCYJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylic acid; 5-(4-Nitrophenyl)oxazole-4-carboxylic acid

Database IDs

• CAS Number: 914220-30-7
• MDL Number: MFCD08558969
• PubChem SID: 180669297
• PubChem CID: 19576654

CALCULATED PROPERTIES

• Acid pKa: 3.9089
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13133952
• LogD (pH = 7.4): -1.7431906
• Log P: 1.4657811
• Molar Refractivity: 54.9858 cm^3
• Polarizability: 21.571836 Å^3
• Polar Surface Area: 106.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.234

Product Information

• Purity: 95%; 95+%