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

• ChemBase ID: 265922
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1(sc(nc1)c1c(cc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C)c1ncc(s1)C(=O)O
• InChI: InChI=1S/C12H11NO2S/c1-7-3-4-9(8(2)5-7)11-13-6-10(16-11)12(14)15/h3-6H,1-2H3,(H,14,15)
• InChIKey: VQAQHESOPWLQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 886370-26-9
• MDL Number: MFCD07375336
• PubChem SID: 164321832
• PubChem CID: 43156467

CALCULATED PROPERTIES

• Acid pKa: 3.231488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2206936
• LogD (pH = 7.4): 0.032895282
• Log P: 3.473674
• Molar Refractivity: 73.4907 cm^3
• Polarizability: 24.262499 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 3.427

Product Information

• Purity: 95%; 98%