4-tert-butyl-1,3-thiazole-2-carboxylic acid

• ChemBase ID: 807553
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: s1c(nc(c1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1scc(n1)C(C)(C)C
• InChI: InChI=1S/C8H11NO2S/c1-8(2,3)5-4-12-6(9-5)7(10)11/h4H,1-3H3,(H,10,11)
• InChIKey: CLYPCQOVDDPODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-tert-butyl-1,3-thiazole-2-carboxylic acid
• Synonyms: 2-THIAZOLECARBOXYLIC ACID, 4-(1,1-DIMETHYLETHYL)-

Database IDs

• CAS Number: 79247-74-8

CALCULATED PROPERTIES

• Acid pKa: 2.958114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09631885
• LogD (pH = 7.4): -0.88142365
• Log P: 2.598073
• Molar Refractivity: 46.2937 cm^3
• Polarizability: 17.811853 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%