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

• ChemBase ID: 807408
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: s1c(nc(c1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1csc(n1)C(=O)O
• InChI: InChI=1S/C11H9NO2S/c1-7-2-4-8(5-3-7)9-6-15-10(12-9)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: RLNRIJRPTDSEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-(4-methylphenyl)-1,3-thiazole-2-carboxylic acid
• Synonyms: 2-THIAZOLECARBOXYLIC ACID, 4-(4-METHYLPHENYL)-

Database IDs

• CAS Number: 123971-35-7

CALCULATED PROPERTIES

• Acid pKa: 2.9503853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7058384
• LogD (pH = 7.4): -0.26655918
• Log P: 3.2136636
• Molar Refractivity: 57.8052 cm^3
• Polarizability: 23.16444 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%