2λ5-triaz-1-en-2-yn-1-ide; tetrabutylazanium

• ChemBase ID: 144502
• Molecular Formular: C16H36N4
• Molecular Mass: 284.48384
• Monoisotopic Mass: 284.29399717
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[N-]=[N+]=[N-]
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[N-]=[N+]=[N-]
• InChI: InChI=1S/C16H36N.N3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-2/h5-16H2,1-4H3;/q+1;-1
• InChIKey: GMRIOAVKKGNMMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2λ^5-triaz-1-en-2-yn-1-ide; tetrabutylazanium
• IUPAC Traditional name: azide; tetrabutylammonium
• Synonyms: N,N,N-Tributyl-1-butanaminium azide; Tetrabutylammonium nitride; Tetrabutylammonium azide; 叠氮化四丁基铵

Database IDs

• CAS Number: 993-22-6
• MDL Number: MFCD00060069
• PubChem SID: 162238716; 24883851
• PubChem CID: 5743232

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-32-36/37/38-50/53
• Safety Statements: 26-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P305 + P351 + P338-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Supplemental Hazard Statements: Contact with acids liberates very toxic gas.
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C16H36N4

DETAILS

Sigma Aldrich - 651664

Packaging
5, 25 g in glass bottle
Application
Reagent for synthesis of:
• Heteroarylannulated bicyclic morpholines1
• Cyanimide-based inhibitors of cathepsin C2
• Trimethylene carbonate3Reagent for:
• Aerobic oxidative transformation of primary azides to nitriles4
• Substitution reactions at tetracoordinate boron5Catalyst for syslic carbonate formation6