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

• ChemBase ID: 297827
• Molecular Formular: C14H10N2S
• Molecular Mass: 238.3076
• Monoisotopic Mass: 238.05646933
• SMILES: c1ccc(cc1)c1csc(n1)c1cccnc1
• Canonical SMILES: c1ccc(cc1)c1csc(n1)c1cccnc1
• InChI: InChI=1S/C14H10N2S/c1-2-5-11(6-3-1)13-10-17-14(16-13)12-7-4-8-15-9-12/h1-10H
• InChIKey: JDMNBLHGHILQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70031-86-6
• MDL Number: MFCD02366452
• PubChem SID: 180683358
• PubChem CID: 701015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4603326
• LogD (pH = 7.4): 3.47206
• Log P: 3.472212
• Molar Refractivity: 78.9753 cm^3
• Polarizability: 28.505383 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56°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%