sodium 1,3-thiazole-4-carboxylate

• ChemBase ID: 265281
• Molecular Formular: C4H2NNaO2S
• Molecular Mass: 151.11895
• Monoisotopic Mass: 150.97039359
• SMILES: c1(ncsc1)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1cscn1.[Na+]
• InChI: InChI=1S/C4H3NO2S.Na/c6-4(7)3-1-8-2-5-3;/h1-2H,(H,6,7);/q;+1/p-1
• InChIKey: ZSROCMPMLGILQG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,3-thiazole-4-carboxylate
• IUPAC Traditional name: sodium 1,3-thiazole-4-carboxylate
• Synonyms: sodium 1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD14705721
• PubChem SID: 164321191
• PubChem CID: 47002365

CALCULATED PROPERTIES

• Acid pKa: 3.1847303
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6199708
• LogD (pH = 7.4): -2.7733085
• Log P: 0.67547184
• Molar Refractivity: 38.9877 cm^3
• Polarizability: 10.511178 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299°C
• Hydrophobicity(logP): -3.771

Product Information

• Purity: 95%