sodium 1,3-oxazole-4-carboxylate

• ChemBase ID: 811141
• Molecular Formular: C4H2NNaO3
• Molecular Mass: 135.05335
• Monoisotopic Mass: 134.99323721
• SMILES: [Na+].o1cnc(c1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1cocn1.[Na+]
• InChI: InChI=1S/C4H3NO3.Na/c6-4(7)3-1-8-2-5-3;/h1-2H,(H,6,7);/q;+1/p-1
• InChIKey: NVHUPDXPJWGLGT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,3-oxazole-4-carboxylate
• IUPAC Traditional name: sodium 1,3-oxazole-4-carboxylate
• Synonyms: SODIUM, OXAZOLE-4-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 3.9304836
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6177582
• LogD (pH = 7.4): -3.239006
• Log P: -0.041429564
• Molar Refractivity: 34.4887 cm^3
• Polarizability: 8.766968 Å^3
• Polar Surface Area: 66.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%