potassium 2-[(3-methylbutyl)amino]-1,3-thiazole-4-carboxylate

• ChemBase ID: 240910
• Molecular Formular: C9H13KN2O2S
• Molecular Mass: 252.37502
• Monoisotopic Mass: 252.03348035
• SMILES: c1(nc(sc1)NCCC(C)C)C(=O)[O-].[K+]
• Canonical SMILES: CC(CCNc1scc(n1)C(=O)[O-])C.[K+]
• InChI: InChI=1S/C9H14N2O2S.K/c1-6(2)3-4-10-9-11-7(5-14-9)8(12)13;/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13);/q;+1/p-1
• InChIKey: WUIINYVTBAWXPG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[(3-methylbutyl)amino]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: potassium 2-[(3-methylbutyl)amino]-1,3-thiazole-4-carboxylate
• Synonyms: potassium 2-[(3-methylbutyl)amino]-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD07289457
• PubChem SID: 164296820
• PubChem CID: 23679922

CALCULATED PROPERTIES

• Acid pKa: 3.9346476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8600969
• LogD (pH = 7.4): -0.75786513
• Log P: 2.443418
• Molar Refractivity: 67.077 cm^3
• Polarizability: 20.749432 Å^3
• Polar Surface Area: 65.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.238

Product Information

• Purity: 95%