sodium 1,3-oxazole-2-carboxylate

• ChemBase ID: 289599
• Molecular Formular: C4H2NNaO3
• Molecular Mass: 135.05335
• Monoisotopic Mass: 134.99323721
• SMILES: O=C(c1ncco1)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1ncco1.[Na+]
• InChI: InChI=1S/C4H3NO3.Na/c6-4(7)3-5-1-2-8-3;/h1-2H,(H,6,7);/q;+1/p-1
• InChIKey: DAMOVWVGBYVXET-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,3-oxazole-2-carboxylate
• IUPAC Traditional name: sodium 1,3-oxazole-2-carboxylate
• Synonyms: Sodium oxazole-2-carboxylate

Database IDs

• CAS Number: 1255098-88-4
• PubChem SID: 180675130
• PubChem CID: 56965480

CALCULATED PROPERTIES

• Acid pKa: 2.70225
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.774298
• LogD (pH = 7.4): -3.5506914
• Log P: -0.049735002
• Molar Refractivity: 34.3379 cm^3
• Polarizability: 8.768541 Å^3
• Polar Surface Area: 66.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%