sodium 2-(dimethyl-1,3-thiazol-2-yl)acetate

• ChemBase ID: 268417
• Molecular Formular: C7H8NNaO2S
• Molecular Mass: 193.19869
• Monoisotopic Mass: 193.01734378
• SMILES: c1(nc(c(s1)C)C)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)Cc1sc(c(n1)C)C.[Na+]
• InChI: InChI=1S/C7H9NO2S.Na/c1-4-5(2)11-6(8-4)3-7(9)10;/h3H2,1-2H3,(H,9,10);/q;+1/p-1
• InChIKey: ACMAJNIXAAVCIL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(dimethyl-1,3-thiazol-2-yl)acetate
• IUPAC Traditional name: sodium 2-(dimethyl-1,3-thiazol-2-yl)acetate
• Synonyms: sodium 2-(4,5-dimethyl-1,3-thiazol-2-yl)acetate

Database IDs

• MDL Number: MFCD16622111
• PubChem SID: 164324327
• PubChem CID: 47003310

CALCULATED PROPERTIES

• Acid pKa: 4.4298873
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.21632856
• LogD (pH = 7.4): -1.5199335
• Log P: 1.1693795
• Molar Refractivity: 52.5361 cm^3
• Polarizability: 15.798593 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.134

Product Information

• Purity: 95%