(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanamine trihydrochloride

• ChemBase ID: 142473
• Molecular Formular: C20H30Cl3N3O
• Molecular Mass: 434.8307
• Monoisotopic Mass: 433.14544564
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](c1ccnc2c1cc(cc2)OC)N.Cl.Cl.Cl
• Canonical SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](c1ccnc2c1cc(OC)cc2)N.Cl.Cl.Cl
• InChI: InChI=1S/C20H27N3O.3ClH/c1-3-13-12-23-9-7-14(13)10-19(23)20(21)16-6-8-22-18-5-4-15(24-2)11-17(16)18;;;/h4-6,8,11,13-14,19-20H,3,7,9-10,12,21H2,1-2H3;3*1H/t13-,14-,19-,20-;;;/m0.../s1
• InChIKey: QINKDORAGBPFFS-HVHHAJEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanamine trihydrochloride
• IUPAC Traditional name: (S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanamine trihydrochloride
• Synonyms: (S)-((2S,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4yl)methanamine trihydrochloride; Dihydroquinine-9-epiamine; (8α,9S)-10,11-Dihydro-6′-methoxycinchonan-9-amine trihydrochloride; (S)-((2S,4S,5R)-5-乙基奎宁环-2-基)(6-甲氧基喹啉-4-基)甲胺 三盐酸盐; 二氢奎宁-9-表胺; (8α,9S)-10,11-二氢-6′-甲氧基脱氧辛可宁-9-胺 三盐酸盐

Database IDs

• CAS Number: 931098-91-8
• MDL Number: MFCD16875655
• PubChem SID: 162236702
• PubChem CID: 71310741

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8220358
• LogD (pH = 7.4): 0.54632264
• Log P: 2.71057
• Molar Refractivity: 96.307 cm^3
• Polarizability: 39.528057 Å^3
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +65.0±5.0°, c = 1 in 0.1 M HCl

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310

Product Information

• Purity: ≥89.0% (HPLC); 89.0-111.0% (AT); 90%
• Empirical Formula (Hill Notation): C20H27N3O · 3HCl

DETAILS

Sigma Aldrich - 713228

Packaging
250 mg in glass bottle