1,4,7-triazonane

• ChemBase ID: 104725
• Molecular Formular: C6H15N3
• Molecular Mass: 129.2034
• Monoisotopic Mass: 129.1265975
• SMILES: C1CNCCNCCN1
• Canonical SMILES: N1CCNCCNCC1
• InChI: InChI=1S/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2
• InChIKey: ITWBWJFEJCHKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7-triazonane
• IUPAC Traditional name: 1,4,7-triazacyclononane
• Synonyms: Octahydro-1H-1,4,7-triazonine; Triethylenetriamine; 1,4,7-Triazonane; 1,4,7-TRIAZACYCLONONANE; 1,4,7-Triazacyclononane; 三乙基烯三胺; 八氢-1H-1,4,7-三偶氮宁; 1,4,7-三氮杂环壬烷

Database IDs

• CAS Number: 4730-54-5
• MDL Number: MFCD00012358
• Beilstein Number: 773877
• PubChem SID: 162091933; 24889386; 24858511
• PubChem CID: 188318
• CHEBI ID: 37405
• Chemspider ID: 163681
• Wikipedia Title: 1,4,7-Triazacyclononane

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -6.3792334
• LogD (pH = 7.4): -3.9821448
• Log P: -1.0932102
• Molar Refractivity: 38.1732 cm^3
• Polarizability: 15.640824 Å^3
• Polar Surface Area: 36.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-45 °C; 42-45 °C(lit.); 43-45°C
• Boiling Point: 110-130 °C/7 mmHg(lit.); 110-130°C @ 7mm
• Flash Point: 110 °C; 230 °F

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Australian Hazchem: 2X
• Risk Statements: 34; R:34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• EU Classification: C10
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 97%
• Grade: purum
• Impurities: ≤2% water
• Empirical Formula (Hill Notation): C6H15N3

DETAILS

MP Biomedicals - 02156962

Free Base
Purity: 97%
Reagent for titrations with high cation-binding selectivity.

Sigma Aldrich - T4781

Application
有可能应用于具有高阳离子结合选择性的络合滴定。

Sigma Aldrich - 311308

Application
Possible reagent for compleximetric titrations with high cation-binding selectivity.
Starting material for the synthesis of 1,4,7-trifunctionalized derivatives which have applications in metal complexation.1,2
Packaging
100, 500 mg in glass bottle

Sigma Aldrich - 90610

Application
Possible reagent for compleximetric titrations with high cation-binding selectivity.
Other Notes
Aza-macrocycle used for the synthesis of derivatives with pendant arms1

REFERENCES

• Geraldes, G.F.G.C., et al., Inorg. Chem. , 24 : 3876, (1985).