sodium 2-(4-methyl-1,3-thiazol-2-yl)acetate

• ChemBase ID: 252171
• Molecular Formular: C6H6NNaO2S
• Molecular Mass: 179.17211
• Monoisotopic Mass: 179.00169372
• SMILES: n1c(scc1C)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)Cc1nc(cs1)C.[Na+]
• InChI: InChI=1S/C6H7NO2S.Na/c1-4-3-10-5(7-4)2-6(8)9;/h3H,2H2,1H3,(H,8,9);/q;+1/p-1
• InChIKey: RQEZRGOLVACBTR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(4-methyl-1,3-thiazol-2-yl)acetate
• IUPAC Traditional name: sodium 2-(4-methyl-1,3-thiazol-2-yl)acetate
• Synonyms: sodium (4-methyl-1,3-thiazol-2-yl)acetate

Database IDs

• MDL Number: MFCD08246121
• PubChem SID: 164308081
• PubChem CID: 23665822

CALCULATED PROPERTIES

• Acid pKa: 4.066704
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7340778
• LogD (pH = 7.4): -2.3810296
• Log P: 0.6304644
• Molar Refractivity: 47.4798 cm^3
• Polarizability: 14.055965 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): -3.583

Product Information

• Purity: 95%