sodium 2-(5-methyl-1,3-thiazol-2-yl)acetate

• ChemBase ID: 237131
• Molecular Formular: C6H6NNaO2S
• Molecular Mass: 179.17211
• Monoisotopic Mass: 179.00169372
• SMILES: c1(ncc(s1)C)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)Cc1ncc(s1)C.[Na+]
• InChI: InChI=1S/C6H7NO2S.Na/c1-4-3-7-5(10-4)2-6(8)9;/h3H,2H2,1H3,(H,8,9);/q;+1/p-1
• InChIKey: IIDLBAIVVRAPTG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(5-methyl-1,3-thiazol-2-yl)acetate
• IUPAC Traditional name: sodium 2-(5-methyl-1,3-thiazol-2-yl)acetate
• Synonyms: sodium 2-(5-methyl-1,3-thiazol-2-yl)acetate

Database IDs

• MDL Number: MFCD22741177
• PubChem SID: 164293041
• PubChem CID: 71755873

CALCULATED PROPERTIES

• Acid pKa: 2.5772605
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.27136907
• LogD (pH = 7.4): -1.8902764
• Log P: 0.83448845
• Molar Refractivity: 47.9446 cm^3
• Polarizability: 14.059247 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -3.583

Product Information

• Purity: 95%