sodium 4-(4-methoxyphenyl)-1,3-thiazole-2-carboxylate

• ChemBase ID: 72046
• Molecular Formular: C11H8NNaO3S
• Molecular Mass: 257.24089
• Monoisotopic Mass: 257.0122584
• SMILES: n1c(scc1c1ccc(cc1)OC)C(=O)[O-].[Na+]
• Canonical SMILES: COc1ccc(cc1)c1csc(n1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C11H9NO3S.Na/c1-15-8-4-2-7(3-5-8)9-6-16-10(12-9)11(13)14;/h2-6H,1H3,(H,13,14);/q;+1/p-1
• InChIKey: BXZSEIJKLCGMKX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-(4-methoxyphenyl)-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: sodium 4-(4-methoxyphenyl)-1,3-thiazole-2-carboxylate
• Synonyms: Sodium 4-(4-methoxyphenyl)-1,3-thiazole-2-carboxylate

Database IDs

• PubChem SID: 162104206
• PubChem CID: 71300003

CALCULATED PROPERTIES

• Acid pKa: 2.950408
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.034765165
• LogD (pH = 7.4): -0.93764955
• Log P: 2.5425708
• Molar Refractivity: 70.0643 cm^3
• Polarizability: 23.814255 Å^3
• Polar Surface Area: 62.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT