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

• ChemBase ID: 250850
• Molecular Formular: C6H6KNO2S
• Molecular Mass: 195.28064
• Monoisotopic Mass: 194.97563112
• SMILES: n1c(CC(=O)[O-])csc1C.[K+]
• Canonical SMILES: [O-]C(=O)Cc1csc(n1)C.[K+]
• InChI: InChI=1S/C6H7NO2S.K/c1-4-7-5(3-10-4)2-6(8)9;/h3H,2H2,1H3,(H,8,9);/q;+1/p-1
• InChIKey: NRVCIHYJTQCGFE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07689441
• PubChem SID: 164306760
• PubChem CID: 23670826

CALCULATED PROPERTIES

• Acid pKa: 2.6227248
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.75369066
• LogD (pH = 7.4): -2.3845956
• Log P: 0.27121934
• Molar Refractivity: 47.4798 cm^3
• Polarizability: 14.057003 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): -3.583

Product Information

• Purity: 95%