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

• ChemBase ID: 136164
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2CO
• Canonical SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2CO
• InChI: InChI=1S/C10H19NO/c1-2-8-6-11-4-3-9(8)5-10(11)7-12/h8-10,12H,2-7H2,1H3/t8-,9-,10+/m0/s1
• InChIKey: CWZWBZXPEJJRSS-LPEHRKFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
• IUPAC Traditional name: [(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
• Synonyms: (2R,4S,5R)-5-Ethyl-2-quinuclidinylmethanol; (2R,4S,5R)-2-Hydroxymethyl-5-ethylquinuclidine; (2R,4S,5R)-5-乙基-2-奎宁环基甲醇; (2R,4S,5R)-2-羟甲基-5-乙基奎宁环

Database IDs

• CAS Number: 219794-81-7
• MDL Number: MFCD09038487
• PubChem SID: 24872918; 162230435
• PubChem CID: 57375870

CALCULATED PROPERTIES

• Acid pKa: 15.11224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3911748
• LogD (pH = 7.4): -1.2550906
• Log P: 1.0332284
• Molar Refractivity: 49.9822 cm^3
• Polarizability: 19.837076 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +178±5°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C10H19NO

DETAILS

Sigma Aldrich - 49463

Packaging
100 mg in glass bottle