4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine

• ChemBase ID: 297847
• Molecular Formular: C15H12N2S
• Molecular Mass: 252.33418
• Monoisotopic Mass: 252.07211939
• SMILES: Cc1c(nc(s1)c1ccncc1)c1ccccc1
• Canonical SMILES: Cc1sc(nc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C15H12N2S/c1-11-14(12-5-3-2-4-6-12)17-15(18-11)13-7-9-16-10-8-13/h2-10H,1H3
• InChIKey: OVYUDBFTPUKSRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine
• IUPAC Traditional name: 4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyridine
• Synonyms: 5-Methyl-4-phenyl-2-(4-pyridyl)thiazole; 5-甲基-4-苯基-2-(4-吡啶基)噻唑

Database IDs

• MDL Number: MFCD16251566
• PubChem SID: 180683378
• PubChem CID: 32500682

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1140394
• LogD (pH = 7.4): 4.118022
• Log P: 4.118073
• Molar Refractivity: 84.0316 cm^3
• Polarizability: 30.262007 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-86°C

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%