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

• ChemBase ID: 269241
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: n1c(csc1c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1ccccc1c1scc(n1)C(=O)O
• InChI: InChI=1S/C11H9NO2S/c1-7-4-2-3-5-8(7)10-12-9(6-15-10)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: XXUMWTWIZGPWAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07376333
• PubChem SID: 164325151
• PubChem CID: 15623074

CALCULATED PROPERTIES

• Acid pKa: 3.17708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9121657
• LogD (pH = 7.4): -0.23620701
• Log P: 3.2136636
• Molar Refractivity: 68.2934 cm^3
• Polarizability: 22.497534 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.128

Product Information

• Purity: 95%