sodium 5-methyl-1,3-thiazole-2-carboxylate

• ChemBase ID: 55623
• Molecular Formular: C5H4NNaO2S
• Molecular Mass: 165.14553
• Monoisotopic Mass: 164.98604365
• SMILES: c1(ncc(s1)C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1ncc(s1)C.[Na+]
• InChI: InChI=1S/C5H5NO2S.Na/c1-3-2-6-4(9-3)5(7)8;/h2H,1H3,(H,7,8);/q;+1/p-1
• InChIKey: BFKXLNYVOQXJJG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-methyl-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: sodium 5-methyl-1,3-thiazole-2-carboxylate
• Synonyms: Sodium 5-methyl-1,3-thiazole-2-carboxylate; Sodium 5-methylthiazole-2-carboxylate

Database IDs

• CAS Number: 1107062-31-6; 61291-21-2
• MDL Number: MFCD16660187
• PubChem SID: 162060386
• PubChem CID: 46911880

CALCULATED PROPERTIES

• Acid pKa: 3.0077193
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1520075
• LogD (pH = 7.4): -2.1618803
• Log P: 1.3130271
• Molar Refractivity: 43.8932 cm^3
• Polarizability: 12.247202 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

Product Information

• Purity: 95+%