(R)-(6-ethoxyquinolin-4-yl)[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol

• ChemBase ID: 157725
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(cc2)OCC)O
• Canonical SMILES: CCOc1ccc2c(c1)c(ccn2)[C@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2CC)O
• InChI: InChI=1S/C21H28N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3/t14-,15-,20-,21+/m0/s1
• InChIKey: SUWZHLCNFQWNPE-LATRNWQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-(6-ethoxyquinolin-4-yl)[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
• IUPAC Traditional name: (R)-(6-ethoxyquinolin-4-yl)[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
• Synonyms: Ethylhydrocupreine; 乙氢去甲奎宁

Database IDs

• CAS Number: 522-60-1
• EC Number: 208-333-5
• MDL Number: MFCD00135595
• PubChem SID: 162251862; 24894670
• PubChem CID: 87880

CALCULATED PROPERTIES

• Acid pKa: 13.891699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11746263
• LogD (pH = 7.4): 1.3994507
• Log P: 3.17426
• Molar Refractivity: 99.3981 cm^3
• Polarizability: 40.432045 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: MW5950000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%
• Grade: analytical standard, for drug analysis
• Empirical Formula (Hill Notation): C21H28N2O2