(6-ethoxyquinolin-4-yl)({5-ethyl-1-azabicyclo[2.2.2]octan-2-yl})methanol hydrochloride

• ChemBase ID: 103245
• Molecular Formular: C21H29ClN2O2
• Molecular Mass: 376.92016
• Monoisotopic Mass: 376.19175586
• SMILES: Cl.CCOc1cc2c(ccnc2cc1)C(O)C1CC2CCN1CC2CC
• Canonical SMILES: CCOc1ccc2c(c1)c(ccn2)C(C1CC2CCN1CC2CC)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
• InChIKey: QNRATNLHPGXHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-ethoxyquinolin-4-yl)({5-ethyl-1-azabicyclo[2.2.2]octan-2-yl})methanol hydrochloride
• IUPAC Traditional name: optochin dihydrochloride hydrochloride
• Synonyms: Hydrocupreine ethyl ester hydrochloride; Neumolisina; Numoquin hydrochloride; Optochin hydrochloride; Optoquinhydrochloride; ETHYLHYDROCUPREINE

Database IDs

• CAS Number: 3413-58-9
• EC Number: 222-302-3
• PubChem SID: 162091258
• PubChem CID: 21954330

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

Physical Property

• Melting Point: 122°C

Safety Information

• Storage Condition: 2-8°C, Protect from light
• RTECS: MW6300000

Product Information

• Purity: >99%

DETAILS

MP Biomedicals - 02151091

Hydrochloride
Purity: >9%
Used to detect and distinguish Streptococcus pneumoniae.

REFERENCES

• L. Hallmann, F. Burkhardt, Klinische Mikrobiologie, Georg Thieme Verlag, Stuttgart, (1974).