sodium 1,3-thiazole-5-carboxylate

• ChemBase ID: 265923
• Molecular Formular: C4H2NNaO2S
• Molecular Mass: 151.11895
• Monoisotopic Mass: 150.97039359
• SMILES: c1(C(=O)[O-])scnc1.[Na+]
• Canonical SMILES: [O-]C(=O)c1cncs1.[Na+]
• InChI: InChI=1S/C4H3NO2S.Na/c6-4(7)3-1-5-2-8-3;/h1-2H,(H,6,7);/q;+1/p-1
• InChIKey: UJBRAHHFSPRLBT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,3-thiazole-5-carboxylate
• IUPAC Traditional name: sodium 1,3-thiazole-5-carboxylate
• Synonyms: sodium 1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD15209560
• PubChem SID: 164321833
• PubChem CID: 47002545

CALCULATED PROPERTIES

• Acid pKa: 3.2071989
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.853177
• LogD (pH = 7.4): -3.0229933
• Log P: 0.42206094
• Molar Refractivity: 39.1438 cm^3
• Polarizability: 10.516544 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 347 - 349°C
• Hydrophobicity(logP): -3.771

Product Information

• Purity: 95%