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

• ChemBase ID: 286585
• Molecular Formular: C5H4NNaO2S
• Molecular Mass: 165.14553
• Monoisotopic Mass: 164.98604365
• SMILES: c1(nccs1)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)Cc1nccs1.[Na+]
• InChI: InChI=1S/C5H5NO2S.Na/c7-5(8)3-4-6-1-2-9-4;/h1-2H,3H2,(H,7,8);/q;+1/p-1
• InChIKey: OCSCGZPMIKVUMF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144321
• PubChem SID: 180672116
• PubChem CID: 73994900

CALCULATED PROPERTIES

• Acid pKa: 3.8012195
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3082528
• LogD (pH = 7.4): -2.7152917
• Log P: 0.29279828
• Molar Refractivity: 42.8883 cm^3
• Polarizability: 12.321222 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): -4.082

Product Information

• Purity: 95%