sodium 4-phenyl-1,3-thiazole-2-carboxylate

• ChemBase ID: 799320
• Molecular Formular: C10H6NNaO2S
• Molecular Mass: 227.21491
• Monoisotopic Mass: 227.00169372
• SMILES: s1c(nc(c1)c1ccccc1)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1scc(n1)c1ccccc1.[Na+]
• InChI: InChI=1S/C10H7NO2S.Na/c12-10(13)9-11-8(6-14-9)7-4-2-1-3-5-7;/h1-6H,(H,12,13);/q;+1/p-1
• InChIKey: FXZHDQMNTCHCHE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-phenyl-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: sodium 4-phenyl-1,3-thiazole-2-carboxylate
• Synonyms: sodium 4-phenylthiazole-2-carboxylate

Database IDs

• CAS Number: 79247-92-0

CALCULATED PROPERTIES

• Acid pKa: 2.95035
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19238664
• LogD (pH = 7.4): -0.7799842
• Log P: 2.700242
• Molar Refractivity: 63.6011 cm^3
• Polarizability: 21.286623 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%