2,2,6,6-tetramethyl-1-azabicyclo[2.2.2]octane hydrobromide

• ChemBase ID: 155738
• Molecular Formular: C11H22BrN
• Molecular Mass: 248.20308
• Monoisotopic Mass: 247.09356171
• SMILES: CC1(N2C(C[C@H](C1)CC2)(C)C)C.Br
• Canonical SMILES: CC1(C)C[C@@H]2CCN1C(C2)(C)C.Br
• InChI: InChI=1S/C11H21N.BrH/c1-10(2)7-9-5-6-12(10)11(3,4)8-9;/h9H,5-8H2,1-4H3;1H
• InChIKey: PKYZWCLYWCKYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethyl-1-azabicyclo[2.2.2]octane hydrobromide
• IUPAC Traditional name: 2,2,6,6-tetramethyl-1-azabicyclo[2.2.2]octane hydrobromide
• Synonyms: 2,2,6,6-tetramethylquinicludine hydrobromide; Temechine hydrobromide

Database IDs

• CAS Number: 30015-57-7
• MDL Number: MFCD00243113
• PubChem SID: 162249876
• PubChem CID: 160185

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.1389467
• LogD (pH = 7.4): 0.13956021
• Log P: 2.248325
• Molar Refractivity: 53.0611 cm^3
• Polarizability: 21.091114 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless powder

Safety Information

• RTECS: VD5859700
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98% (TLC)
• Empirical Formula (Hill Notation): C11H21N · HBr

DETAILS

Sigma Aldrich - T4569

Biochem/physiol Actions
Neuronal nicotinic acetylcholine receptor antagonist; potent ganglioblocker.