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

• ChemBase ID: 40750
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1(sc(nc1C)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C12H11NO2S/c1-7-3-5-9(6-4-7)11-13-8(2)10(16-11)12(14)15/h3-6H,1-2H3,(H,14,15)
• InChIKey: AJUWPIKGVOGPRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54001-13-7
• MDL Number: MFCD01935999
• PubChem SID: 162045513
• PubChem CID: 2763625

CALCULATED PROPERTIES

• Acid pKa: 3.078815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69617033
• LogD (pH = 7.4): -0.37360898
• Log P: 3.0916228
• Molar Refractivity: 73.041 cm^3
• Polarizability: 24.25548 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 263 °C; 262-263.5°C
• Partition Coefficient: 2.77

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%