5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine

• ChemBase ID: 85529
• Molecular Formular: C20H14N4
• Molecular Mass: 310.35196
• Monoisotopic Mass: 310.12184647
• SMILES: n1c(nnc(c1c1ccccc1)c1ccccc1)c1ccccn1
• Canonical SMILES: c1ccc(cc1)c1nc(nnc1c1ccccc1)c1ccccn1
• InChI: InChI=1S/C20H14N4/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)23-24-20(22-18)17-13-7-8-14-21-17/h1-14H
• InChIKey: OTMYLOBWDNFTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine
• IUPAC Traditional name: 5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine
• Synonyms: PDT; 5,6-Diphenyl-3-(2-pyridyl)-1,2,4-triazine; 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine; 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine; 5,6-Diphenyl-3-(2-pyridyl)-1,2 4-triazine; 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine; 5,6-二苯基-3-(2-吡啶基)-1,2,4-三嗪; 3-(2-吡啶基)-5,6-二苯基-1,2,4-三嗪; 5,6-联苯基-3-(2-吡啶基)-1,2,4-三吖嗪

Database IDs

• CAS Number: 1046-56-6
• EC Number: 213-878-7
• MDL Number: MFCD00006462
• Beilstein Number: 542151
• PubChem SID: 24849870; 162072645
• PubChem CID: 70588

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.503904
• LogD (pH = 7.4): 4.5039234
• Log P: 4.5039234
• Molar Refractivity: 104.9962 cm^3
• Polarizability: 39.176258 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-192°C; 190-193 °C; 191-193 °C(lit.)

Safety Information

• RTECS: XY8598150
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥99%; ≥99.0% (HPLC); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C20H14N4

DETAILS

Sigma Aldrich - 160415

Packaging
5 g in glass bottle

Sigma Aldrich - 82945

Other Notes
Reagent for the extraction-spectrophotometric determination of Fe(II) and Ru(II)1,2

REFERENCES

• Reagent for the determination of Cu, and for the spectrophotometric determination of Fe(II) and Ru(II): Anal. Chem., 46, 992 (1974); Anal. Chim. Acta, 78, 423 (1975).