tris(pyridin-2-yl)-1,3,5-triazine

• ChemBase ID: 102811
• Molecular Formular: C18H12N6
• Molecular Mass: 312.32808
• Monoisotopic Mass: 312.11234441
• SMILES: c1cnc(cc1)c1nc(nc(n1)c1ncccc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1nc(nc(n1)c1ccccn1)c1ccccn1
• InChI: InChI=1S/C18H12N6/c1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15/h1-12H
• InChIKey: KMVWNDHKTPHDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(pyridin-2-yl)-1,3,5-triazine
• IUPAC Traditional name: tris(pyridin-2-yl)-1,3,5-triazine
• Synonyms: TPTZ; 2,4,6-Tris(2-pyridyl)-s-triazine; 2,4,6-TRIPYRIDYL-S-TRIAZINE TRIHYDRATE; 2,4,6-Tri(2-pyridyl)-1,3,5-triazine; 2,4,6-Tri(2-pyridyl)-s-triazine; 2,4,6-Tris(2-pyridyl)-s-triazine; 2,4,6-三(2-吡啶基)-1,3,5-三嗪; 2,4,6-三(2-吡啶)-1,3,5-三嗪; 2,4,6-三(2-吡啶基)三嗪

Database IDs

• CAS Number: 3682-35-7
• EC Number: 222-965-9
• MDL Number: MFCD00006045
• Beilstein Number: 282581
• Merck Index: 149750
• PubChem SID: 24889824; 24899947; 162088766
• PubChem CID: 77258

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.418926
• LogD (pH = 7.4): 4.4190187
• Log P: 4.4190197
• Molar Refractivity: 121.1682 cm^3
• Polarizability: 35.86662 Å^3
• Polar Surface Area: 77.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble100 mg/mL, clear
• Melting Point: 247-249 °C(lit.); 248-251 °C; 248-252°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: XZ2050000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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: ≥98%; ≥99.0%; ≥99.0% (TLC); 98%
• Grade: for spectrophotometric det. (of Fe)
• Cation Traces: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤100 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Loss on Drying: ≤0.1 wt. % loss on drying
• Quality: for spectrophotometric det. of Fe
• Empirical Formula (Hill Notation): C18H12N6

DETAILS

MP Biomedicals - 02103129

For determination of serum iron.
Crystalline

Sigma Aldrich - T1253

包装
1, 5, 10, 25 g in glass bottle

Sigma Aldrich - 93285

Other Notes
Reagent for the spectrophotometric determination of Fe(II) and of total Fe1,2

REFERENCES

• Reagent for determination of Fe: Anal. Chem., 31, 1862 (1959).