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

• ChemBase ID: 298537
• Molecular Formular: C17H13NO2S
• Molecular Mass: 295.35562
• Monoisotopic Mass: 295.06669966
• SMILES: Cc1c(sc(n1)c1ccc(cc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C17H13NO2S/c1-11-15(17(19)20)21-16(18-11)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20)
• InChIKey: PRZRLDGSVBNRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(4-Biphenylyl)-4-methylthiazole-5-carboxylic acid; 2-(4-联苯基)-4-甲基噻唑-5-羧酸

Database IDs

• MDL Number: MFCD13658054
• PubChem SID: 180684068
• PubChem CID: 43332623

CALCULATED PROPERTIES

• Acid pKa: 3.0776932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8293058
• LogD (pH = 7.4): 0.7600953
• Log P: 4.2254267
• Molar Refractivity: 93.136 cm^3
• Polarizability: 33.446064 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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-P501A

Product Information

• Purity: 97%