sodium 5-tert-butyl-4-methyl-1,3-thiazole-2-carboxylate

• ChemBase ID: 55666
• Molecular Formular: C9H12NNaO2S
• Molecular Mass: 221.25185
• Monoisotopic Mass: 221.04864391
• SMILES: c1(sc(c(n1)C)C(C)(C)C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1nc(c(s1)C(C)(C)C)C.[Na+]
• InChI: InChI=1S/C9H13NO2S.Na/c1-5-6(9(2,3)4)13-7(10-5)8(11)12;/h1-4H3,(H,11,12);/q;+1/p-1
• InChIKey: QBETVZPXNUJHSR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-tert-butyl-4-methyl-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: sodium 5-tert-butyl-4-methyl-1,3-thiazole-2-carboxylate
• Synonyms: Sodium 5-tert-butyl-4-methyl-1,3-thiazole-2-carboxylate

Database IDs

• MDL Number: MFCD18064651
• PubChem SID: 162060429
• PubChem CID: 56773689

CALCULATED PROPERTIES

• Acid pKa: 2.9945765
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.004213553
• LogD (pH = 7.4): -0.99975055
• Log P: 2.4760323
• Molar Refractivity: 61.8784 cm^3
• Polarizability: 19.443779 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false