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

• ChemBase编号: 103245
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

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

理论计算性质

• Acid pKa: 13.891699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11746263
• LogD (pH = 7.4): 1.3994507
• Log P: 3.17426
• 摩尔折射率: 99.3981 cm^3
• 极化性: 40.432045 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 122°C

安全信息

• 保存条件: 2-8°C, Protect from light
• RTECS编号: MW6300000

产品相关信息

• 纯度: >99%

详细说明

MP Biomedicals - 02151091

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

参考文献

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