sodium 2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]acetate

• ChemBase ID: 242384
• Molecular Formular: C9H6NNaO2S2
• Molecular Mass: 247.26921
• Monoisotopic Mass: 246.97376472
• SMILES: c1(nc(CC(=O)[O-])cs1)c1sccc1.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1csc(n1)c1cccs1.[Na+]
• InChI: InChI=1S/C9H7NO2S2.Na/c11-8(12)4-6-5-14-9(10-6)7-2-1-3-13-7;/h1-3,5H,4H2,(H,11,12);/q;+1/p-1
• InChIKey: QCLXCYXRUBTRGF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]acetate
• IUPAC Traditional name: sodium 2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]acetate
• Synonyms: sodium (2-thien-2-yl-1,3-thiazol-4-yl)acetate

Database IDs

• MDL Number: MFCD06370779
• PubChem SID: 164298294
• PubChem CID: 4837912

CALCULATED PROPERTIES

• Acid pKa: 4.1774273
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1133242
• LogD (pH = 7.4): -0.59393054
• Log P: 2.4575555
• Molar Refractivity: 75.0306 cm^3
• Polarizability: 21.20451 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): -2.093

Product Information

• Purity: 95%