3-(3-chloro-4-nitro-1,2-oxazol-5-yl)propanoic acid

• ChemBase ID: 34396
• Molecular Formular: C6H5ClN2O5
• Molecular Mass: 220.5673
• Monoisotopic Mass: 219.98869895
• SMILES: c1([N+](=O)[O-])c(noc1CCC(=O)O)Cl
• Canonical SMILES: OC(=O)CCc1onc(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H5ClN2O5/c7-6-5(9(12)13)3(14-8-6)1-2-4(10)11/h1-2H2,(H,10,11)
• InChIKey: XIUOTKIGDTVRCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-nitro-1,2-oxazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(3-chloro-4-nitro-1,2-oxazol-5-yl)propanoic acid
• Synonyms: 3-(3-Chloro-4-nitroisoxazol-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD09837444
• PubChem SID: 160997703
• PubChem CID: 25219469

CALCULATED PROPERTIES

• Acid pKa: 2.9053364
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5996178
• LogD (pH = 7.4): -2.5363991
• Log P: 0.9484079
• Molar Refractivity: 46.6309 cm^3
• Polarizability: 16.716549 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false