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

• ChemBase ID: 807430
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: s1c(nc(c1)c1cc(cc(c1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1scc(n1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C12H11NO2S/c1-7-3-8(2)5-9(4-7)10-6-16-11(13-10)12(14)15/h3-6H,1-2H3,(H,14,15)
• InChIKey: YGHQZXJNMIBVET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.9503279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2192101
• LogD (pH = 7.4): 0.2468563
• Log P: 3.7270849
• Molar Refractivity: 62.8464 cm^3
• Polarizability: 24.928947 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%