(2-bromoethyl)trimethylazanium bromide

• ChemBase ID: 107656
• Molecular Formular: C5H13Br2N
• Molecular Mass: 246.97142
• Monoisotopic Mass: 244.94147342
• SMILES: [Br-].C[N+](C)(C)CCBr
• Canonical SMILES: BrCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C5H13BrN.BrH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: OINMNSFDYTYXEQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromoethyl)trimethylazanium bromide
• IUPAC Traditional name: (2-bromoethyl)trimethylazanium bromide
• Synonyms: 2-Bromo-N,N,N-trimethyl-ethanaminium Bromide; Bromcholin; Bromocholine Bromide; Hypercyl; Kathesin; Trimethyl β-Bromoethylammonium Bromide; (2-Bromoethyl)trimethylammonium Bromide; (2-Bromoethyl)trimethylammonium bromide; (2-BROMOETHYL)TRIMETHYL AMMONIUM BROMIDE; BROMOCHOLINE BROMIDE; (2-溴乙基)三甲基溴化铵

Database IDs

• CAS Number: 2758-06-7
• EC Number: 220-419-4
• MDL Number: MFCD00011865
• PubChem SID: 162093675; 24847319
• PubChem CID: 17689

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.1221821
• LogD (pH = 7.4): -3.1221821
• Log P: -3.1221821
• Molar Refractivity: 48.2285 cm^3
• Polarizability: 14.136367 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 242-244°C; 243-245°C dec.; 244 °C (dec.)(lit.)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: BO9481000
• European Hazard Symbols: Toxic (T)
• UN Number: 2923; UN2811
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2; III
• Risk Statements: 23/24/25-34; 25-37/38-41; R:25
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45; S:28-29-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331; H301-H315-H335-H318
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2923 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: BrCH2CH2N(CH3)3Br

DETAILS

MP Biomedicals - 05204503

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 117196

Packaging
25 g in glass bottle

REFERENCES

• Paetzel, M., et al.: J. Biol. Chem., 272, 9994 (1997)
• Francavilla, C., et al.: Bioorg. Med. Chem. Lett., 19, 2731 (1997)