1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane dibromane hydrobromide

• ChemBase ID: 146221
• Molecular Formular: C6H13Br3N4
• Molecular Mass: 380.90622
• Monoisotopic Mass: 377.86903244
• SMILES: C1N2CN3CN1CN(C2)C3.Br.BrBr
• Canonical SMILES: C1N2CN3CN1CN(C2)C3.BrBr.Br
• InChI: InChI=1S/C6H12N4.Br2.BrH/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-2;/h1-6H2;;1H
• InChIKey: CERSDEAKMGSGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5,7-tetraazatricyclo[3.3.1.1^3,^7]decane dibromane hydrobromide
• IUPAC Traditional name: bromine methenamine hydrobromide
• Synonyms: Hexamethylenetetramine hydrobromide perbromide; Hexamethylenetetramine, compound with hydrogen tribromide; Hexamethylenetetramine tribromide; 三溴化六亚甲基四胺; 六亚甲基四胺氢溴酸过溴化物; 三溴化环己烷四胺

Database IDs

• CAS Number: 149261-40-5
• MDL Number: MFCD00192205
• PubChem SID: 24866226; 162240420
• PubChem CID: 10894212

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14668383
• LogD (pH = 7.4): 0.37930003
• Log P: 0.39213386
• Molar Refractivity: 36.9954 cm^3
• Polarizability: 15.701157 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-36/37/38-42/43
• Safety Statements: 16-22-26-36/37/39-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H319-H334-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338-P342 + P311
• 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 1325 4.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H12N4 · HBr · Br2

DETAILS

Sigma Aldrich - 418501

Packaging
5 g in glass bottle