4-tert-butyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 285271
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1(c(ncs1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1scnc1C(C)(C)C
• InChI: InChI=1S/C8H11NO2S/c1-8(2,3)6-5(7(10)11)12-4-9-6/h4H,1-3H3,(H,10,11)
• InChIKey: LSFWCHUMJQJHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-tert-butyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-tert-butyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD19282035
• PubChem SID: 180670802
• PubChem CID: 13015605

CALCULATED PROPERTIES

• Acid pKa: 3.034232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0831066
• LogD (pH = 7.4): -1.1180772
• Log P: 2.3529675
• Molar Refractivity: 46.6006 cm^3
• Polarizability: 17.808064 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.157

Product Information

• Purity: 95%