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

• ChemBase ID: 157728
• Molecular Formular: C21H29ClN2O2
• Molecular Mass: 376.92016
• Monoisotopic Mass: 376.19175586
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(cc2)OCC)O.Cl
• Canonical SMILES: CCOc1ccc2c(c1)c(ccn2)[C@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2CC)O.Cl
• InChI: InChI=1S/C21H28N2O2.ClH/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;1H/t14-,15-,20-,21+;/m0./s1
• InChIKey: QNRATNLHPGXHMA-XZHTYLCXSA-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 hydrochloride
• IUPAC Traditional name: (R)-(6-ethoxyquinolin-4-yl)[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol hydrochloride
• Synonyms: Optochin; Ethylhydrocupreine hydrochloride; 奥普托欣; 乙氢去甲奎宁 盐酸盐

Database IDs

• CAS Number: 3413-58-9
• EC Number: 222-302-3
• MDL Number: MFCD00135594
• Beilstein Number: 4055970
• PubChem SID: 162251865; 24894704
• PubChem CID: 16219340

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: MW6300000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard, for drug analysis
• Empirical Formula (Hill Notation): C21H28N2O2 · HCl

DETAILS

Sigma Aldrich - E9876

Application
Sensitive and specific reagent for the identification of Streptococcus pneumoniae.