sodium 4-methyl-1,3-thiazole-2-carboxylate

• ChemBase ID: 24696
• Molecular Formular: C5H4NNaO2S
• Molecular Mass: 165.14553
• Monoisotopic Mass: 164.98604365
• SMILES: c1(nc(sc1)C(=O)[O-])C.[Na+]
• Canonical SMILES: [O-]C(=O)c1nc(cs1)C.[Na+]
• InChI: InChI=1S/C5H5NO2S.Na/c1-3-2-9-4(6-3)5(7)8;/h2H,1H3,(H,7,8);/q;+1/p-1
• InChIKey: APJNZUQESGEOAB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-methyl-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: sodium 4-methyl-1,3-thiazole-2-carboxylate
• Synonyms: 4-Methyl-1,3-thiazole-2-carboxylic acid sodium salt

Database IDs

• MDL Number: MFCD11845789
• PubChem SID: 160988003
• PubChem CID: 46736054

CALCULATED PROPERTIES

• Acid pKa: 2.960697
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.701624
• LogD (pH = 7.4): -2.6807678
• Log P: 0.79853654
• Molar Refractivity: 43.4284 cm^3
• Polarizability: 12.243787 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