4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]pyridine

• ChemBase ID: 298059
• Molecular Formular: C15H12N2S
• Molecular Mass: 252.33418
• Monoisotopic Mass: 252.07211939
• SMILES: Cc1cccc(c1)c1nc(cs1)c1ccncc1
• Canonical SMILES: Cc1cccc(c1)c1scc(n1)c1ccncc1
• InChI: InChI=1S/C15H12N2S/c1-11-3-2-4-13(9-11)15-17-14(10-18-15)12-5-7-16-8-6-12/h2-10H,1H3
• InChIKey: GBHGIFMDMYWVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]pyridine
• IUPAC Traditional name: 4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]pyridine
• Synonyms: 4-(4-Pyridyl)-2-(m-tolyl)thiazole; 4-(4-吡啶基)-2-(m-甲苯基)噻唑

Database IDs

• MDL Number: MFCD16658863
• PubChem SID: 180683590
• PubChem CID: 73995328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.975031
• LogD (pH = 7.4): 3.985498
• Log P: 3.9856336
• Molar Refractivity: 84.0165 cm^3
• Polarizability: 30.267263 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• 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%