5-methyl-4-nitro-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 67570
• Molecular Formular: C5H4N2O5
• Molecular Mass: 172.09566
• Monoisotopic Mass: 172.01202124
• SMILES: o1nc(c(c1C)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1c(C)onc1C(=O)O
• InChI: InChI=1S/C5H4N2O5/c1-2-4(7(10)11)3(5(8)9)6-12-2/h1H3,(H,8,9)
• InChIKey: GIRMISJOXYRPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-nitro-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-nitro-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-Methyl-4-nitro-3-isoxazolecarboxylic acid

Database IDs

• CAS Number: 960225-75-6
• MDL Number: MFCD11520861
• PubChem SID: 162033305
• PubChem CID: 50998636

CALCULATED PROPERTIES

• Acid pKa: 4.133496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8610459
• LogD (pH = 7.4): -2.5568151
• Log P: 0.52076995
• Molar Refractivity: 35.8544 cm^3
• Polarizability: 12.760459 Å^3
• Polar Surface Area: 106.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%