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

• ChemBase ID: 268094
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1(nc(sc1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)C(C)(C)C
• InChI: InChI=1S/C8H11NO2S/c1-8(2,3)7-9-5(4-12-7)6(10)11/h4H,1-3H3,(H,10,11)
• InChIKey: XHUAGBHLKPPECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-tert-butyl-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-tert-butyl-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09258844
• PubChem SID: 164324004
• PubChem CID: 28875555

CALCULATED PROPERTIES

• Acid pKa: 3.1927845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30304885
• LogD (pH = 7.4): -0.85062546
• Log P: 2.598073
• Molar Refractivity: 46.2937 cm^3
• Polarizability: 17.807177 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.657

Product Information

• Purity: 95%