sodium 1,3-thiazole-2-carboxylate

• ChemBase ID: 24695
• Molecular Formular: C4H2NNaO2S
• Molecular Mass: 151.11895
• Monoisotopic Mass: 150.97039359
• SMILES: c1(nccs1)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1nccs1.[Na+]
• InChI: InChI=1S/C4H3NO2S.Na/c6-4(7)3-5-1-2-8-3;/h1-2H,(H,6,7);/q;+1/p-1
• InChIKey: HPPZVDKRGXYZEF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,3-thiazole-2-carboxylate
• IUPAC Traditional name: sodium 1,3-thiazole-2-carboxylate
• Synonyms: 1,3-Thiazole-2-carboxylic acid sodium salt

Database IDs

• CAS Number: 497097-92-4
• MDL Number: MFCD06662501
• PubChem SID: 160988002
• PubChem CID: 23687171

CALCULATED PROPERTIES

• Acid pKa: 2.9605227
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8337986
• LogD (pH = 7.4): -2.8122349
• Log P: 0.6671664
• Molar Refractivity: 38.8369 cm^3
• Polarizability: 10.516375 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false