potassium 2-(benzylamino)-1,3-thiazole-4-carboxylate

• ChemBase ID: 237837
• Molecular Formular: C11H9KN2O2S
• Molecular Mass: 272.36466
• Monoisotopic Mass: 272.00218022
• SMILES: c1(nc(sc1)NCc1ccccc1)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)c1csc(n1)NCc1ccccc1.[K+]
• InChI: InChI=1S/C11H10N2O2S.K/c14-10(15)9-7-16-11(13-9)12-6-8-4-2-1-3-5-8;/h1-5,7H,6H2,(H,12,13)(H,14,15);/q;+1/p-1
• InChIKey: FQYOOOPONHBQDL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-(benzylamino)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: potassium 2-(benzylamino)-1,3-thiazole-4-carboxylate
• Synonyms: potassium 2-(benzylamino)-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD06688766
• PubChem SID: 164293747
• PubChem CID: 23678901

CALCULATED PROPERTIES

• Acid pKa: 3.9338546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9735261
• LogD (pH = 7.4): -0.64438856
• Log P: 2.556973
• Molar Refractivity: 73.2674 cm^3
• Polarizability: 22.942842 Å^3
• Polar Surface Area: 65.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -1.776

Product Information

• Purity: 95%