potassium 4-butyl-1,3-thiazole-2-carboxylate

• ChemBase ID: 268735
• Molecular Formular: C8H10KNO2S
• Molecular Mass: 223.3338
• Monoisotopic Mass: 223.00693125
• SMILES: c1(nc(cs1)CCCC)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)c1nc(cs1)CCCC.[K+]
• InChI: InChI=1S/C8H11NO2S.K/c1-2-3-4-6-5-12-7(9-6)8(10)11;/h5H,2-4H2,1H3,(H,10,11);/q;+1/p-1
• InChIKey: XLOZULQOWXYNRN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-butyl-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: potassium 4-butyl-1,3-thiazole-2-carboxylate
• Synonyms: potassium 4-butyl-1,3-thiazole-2-carboxylate

Database IDs

• MDL Number: MFCD16622194
• PubChem SID: 164324645
• PubChem CID: 47003406

CALCULATED PROPERTIES

• Acid pKa: 2.9596477
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.11257823
• LogD (pH = 7.4): -1.0911704
• Log P: 2.3882098
• Molar Refractivity: 57.2573 cm^3
• Polarizability: 17.693968 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.685

Product Information

• Purity: 95%