[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine

• ChemBase ID: 142399
• Molecular Formular: C10H20N2
• Molecular Mass: 168.2792
• Monoisotopic Mass: 168.16264865
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2CN
• Canonical SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2CN
• InChI: InChI=1S/C10H20N2/c1-2-8-7-12-4-3-9(8)5-10(12)6-11/h8-10H,2-7,11H2,1H3/t8-,9-,10+/m0/s1
• InChIKey: HUVUAKNHVGVNGQ-LPEHRKFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
• IUPAC Traditional name: [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
• Synonyms: (2R,4S,5R)-5-Ethyl-2-quinuclidinylmethylamine; (2R,4S,5R)-2-Aminomethyl-5-ethylquinuclidine; (2R,4S,5R)-2-氨基甲基-5-乙基奎宁环

Database IDs

• CAS Number: 475160-61-3
• MDL Number: MFCD10565630
• PubChem SID: 162236629
• PubChem CID: 11401004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8831809
• LogD (pH = 7.4): -1.5652627
• Log P: 0.92634654
• Molar Refractivity: 51.6397 cm^3
• Polarizability: 20.7646 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC)
• Empirical Formula (Hill Notation): C10H20N2

DETAILS

Sigma Aldrich - 39867

Analysis Note
diastereometric excess 98% (against (2S,4S,5R)-2-Aminomethyl-5-ethylquinuclidine)