sodium 2-(4-ethyl-1,3-thiazol-2-yl)acetate

• ChemBase ID: 284796
• Molecular Formular: C7H8NNaO2S
• Molecular Mass: 193.19869
• Monoisotopic Mass: 193.01734378
• SMILES: n1c(scc1CC)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)Cc1nc(cs1)CC.[Na+]
• InChI: InChI=1S/C7H9NO2S.Na/c1-2-5-4-11-6(8-5)3-7(9)10;/h4H,2-3H2,1H3,(H,9,10);/q;+1/p-1
• InChIKey: OLIHLPRGUZAGGV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731153
• PubChem SID: 180670327
• PubChem CID: 56828047

CALCULATED PROPERTIES

• Acid pKa: 4.1922407
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.118244275
• LogD (pH = 7.4): -1.58299
• Log P: 1.4792378
• Molar Refractivity: 52.1067 cm^3
• Polarizability: 15.873211 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -3.054

Product Information

• Purity: 95%