2-(3,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 807485
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: s1c(nc(c1)C(=O)O)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C12H11NO2S/c1-7-3-8(2)5-9(4-7)11-13-10(6-16-11)12(14)15/h3-6H,1-2H3,(H,14,15)
• InChIKey: HGRZZGFHXBASFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(3,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(3,5-DIMETHYL-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.1770923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4256444
• LogD (pH = 7.4): 0.2772246
• Log P: 3.7270849
• Molar Refractivity: 73.3346 cm^3
• Polarizability: 24.258657 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%