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

• ChemBase ID: 807418
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: s1c(nc(c1)c1cc(c(cc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1scc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H11NO2S/c1-7-3-4-9(5-8(7)2)10-6-16-11(13-10)12(14)15/h3-6H,1-2H3,(H,14,15)
• InChIKey: NITKFQIBDJIWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.9503748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2192506
• LogD (pH = 7.4): 0.2468611
• Log P: 3.7270849
• Molar Refractivity: 62.8464 cm^3
• Polarizability: 24.92761 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%