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

• ChemBase ID: 75681
• Molecular Formular: C10H6N2O5
• Molecular Mass: 234.16504
• Monoisotopic Mass: 234.0276713
• SMILES: n1coc(c1C(=O)O)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1ocnc1C(=O)O
• InChI: InChI=1S/C10H6N2O5/c13-10(14)8-9(17-5-11-8)6-2-1-3-7(4-6)12(15)16/h1-5H,(H,13,14)
• InChIKey: TXIIRMPKHMVIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 187543-89-1; 951885-28-2
• MDL Number: MFCD09800992
• PubChem SID: 162040599
• PubChem CID: 26370060

CALCULATED PROPERTIES

• Acid pKa: 3.9095342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13072841
• LogD (pH = 7.4): -1.7428597
• Log P: 1.4657811
• Molar Refractivity: 54.9858 cm^3
• Polarizability: 21.571081 Å^3
• Polar Surface Area: 106.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%