potassium 2-[(prop-2-en-1-yl)amino]-1,3-thiazole-4-carboxylate

• ChemBase ID: 236392
• Molecular Formular: C7H7KN2O2S
• Molecular Mass: 222.30598
• Monoisotopic Mass: 221.98653015
• SMILES: c1(nc(sc1)NCC=C)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)c1csc(n1)NCC=C.[K+]
• InChI: InChI=1S/C7H8N2O2S.K/c1-2-3-8-7-9-5(4-12-7)6(10)11;/h2,4H,1,3H2,(H,8,9)(H,10,11);/q;+1/p-1
• InChIKey: VQVDRIZHZMCKCT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[(prop-2-en-1-yl)amino]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: potassium 2-(prop-2-en-1-ylamino)-1,3-thiazole-4-carboxylate
• Synonyms: potassium 2-(allylamino)-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD06671597
• PubChem SID: 164292302
• PubChem CID: 23678894

CALCULATED PROPERTIES

• Acid pKa: 3.9339519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.019680873
• LogD (pH = 7.4): -1.6376017
• Log P: 1.5637498
• Molar Refractivity: 57.8175 cm^3
• Polarizability: 16.853897 Å^3
• Polar Surface Area: 65.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.45

Product Information

• Purity: 95%