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

• ChemBase ID: 249700
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1(nc(sc1)c1ccc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C12H11NO2S/c1-2-8-3-5-9(6-4-8)11-13-10(7-16-11)12(14)15/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: OKIXVEUDAQRHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid; 2-(4-Ethylphenyl)thiazole-4-carboxylic acid; 2-(4-乙基苯基)噻唑-4-羧酸

Database IDs

• CAS Number: 847744-15-4
• MDL Number: MFCD07324809
• PubChem SID: 164305610
• PubChem CID: 4962607

CALCULATED PROPERTIES

• Acid pKa: 3.1773684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3568605
• LogD (pH = 7.4): 0.20838432
• Log P: 3.6582322
• Molar Refractivity: 72.8944 cm^3
• Polarizability: 24.332937 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.177

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%; 98%