1,5,9-triazacyclododecane trihydrobromide

• ChemBase ID: 137494
• Molecular Formular: C9H24Br3N3
• Molecular Mass: 414.01896
• Monoisotopic Mass: 410.95203378
• SMILES: C1CNCCCNCCCNC1.Br.Br.Br
• Canonical SMILES: C1CCNCCCNCCCN1.Br.Br.Br
• InChI: InChI=1S/C9H21N3.3BrH/c1-4-10-6-2-8-12-9-3-7-11-5-1;;;/h10-12H,1-9H2;3*1H
• InChIKey: CEBALCOACQUCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,9-triazacyclododecane trihydrobromide
• IUPAC Traditional name: 1,5,9-triazacyclododecane trihydrobromide
• Synonyms: 1,5,9-Triazacyclododecane trihydrobromide; 1,5,9-三氮杂环十二烷 三氢溴酸盐

Database IDs

• CAS Number: 35980-62-2
• MDL Number: MFCD00013326
• PubChem SID: 162231756
• PubChem CID: 19930372

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -8.672564
• LogD (pH = 7.4): -5.769974
• Log P: -0.91333103
• Molar Refractivity: 52.7694 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 36.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284-285 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 23-26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• 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 3261 8/PG 2

Product Information

• Empirical Formula (Hill Notation): C9H21N3 · 3HBr