{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methanol

• ChemBase编号: 85756
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: N12C(C(c3ccnc4c3cccc4)O)CC(CC1)C(C2)C=C
• Canonical SMILES: C=CC1CN2CCC1CC2C(c1ccnc2c1cccc2)O
• InChI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2
• InChIKey: KMPWYEUPVWOPIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methanol
• IUPAC传统名: cinchonine sulfate
• 别名: (-)-Cinchonidine; CINCHONIDINE; 4-[(5-Ethenyl-1-azabicyclo[2.2.2]oct-2-yl)hydroxymethyl]quinoline; (5-Ethenyl-1-azabicyclo[2.2.2]oct-2-yl)(quinolin-4-yl)methanol; Cinchonan-9-ol; CINCHONINE

登记号

• CAS号: 118-10-5; 485-71-2
• EC号: 204-234-6; 207-622-3
• MDL号: MFCD00064372
• PubChem SID: 162072872
• PubChem CID: 2757

理论计算性质

• Acid pKa: 13.8773155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60487753
• LogD (pH = 7.4): 0.92435837
• Log P: 2.6711352
• 摩尔折射率: 88.2304 cm^3
• 极化性: 35.8717 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 256-260°C; 256-266°C

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Harmful/Light Sensitive
• RTECS编号: GD2975000

详细说明

MP Biomedicals - 02101389

Free Base
Crystalline

MP Biomedicals - 02190166

Free Base 
Crystalline
Forms insoluble salts of amino acids for resolution.

MP Biomedicals - 05202124

MP Biomedicals Rare Chemical collection