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

• ChemBase ID: 40754
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1(nc(sc1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C11H9NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: MTVWIZYQYPRZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(4-Methylphenyl)-1,3-thiazole-4-carboxylic acid; 2-(p-Tolyl)thiazole-4-carboxylic acid; 2-(4-Methylphenyl)thiazole-4-carboxylic acid; 2-(4-甲基苯基)噻唑-4-羧酸

Database IDs

• CAS Number: 17228-99-8
• MDL Number: MFCD01936002
• PubChem SID: 162045517
• PubChem CID: 2794795

CALCULATED PROPERTIES

• Acid pKa: 3.1773903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91229546
• LogD (pH = 7.4): -0.23618367
• Log P: 3.2136636
• Molar Refractivity: 68.2934 cm^3
• Polarizability: 22.496418 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C; 176 - 178 °C; 176-178°C
• Hydrophobicity(logP): 3.648

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 95%; 97%; 98%