(1S)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol

• ChemBase编号: 164635
• 分子式: C29H28ClNO2
• 平均质量: 457.99112
• 单一同位素质量: 457.18085682
• SMILES: c1c(cc2c(c1)ccc(n2)/C=C/c1cccc(c1)[C@H](CCc1c(cccc1)C(O)(C)C)O)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2)/C=C/c1cccc(c1)[C@H](CCc1ccccc1C(O)(C)C)O
• InChI: InChI=1S/C29H28ClNO2/c1-29(2,33)26-9-4-3-7-21(26)13-17-28(32)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3/b15-10+/t28-/m0/s1
• InChIKey: ZSHIDKYITZZTLA-FCPABOFRSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol
• IUPAC传统名: (1S)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol
• 别名: (S)-α-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol; 2-[3-(S)-[3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl]-3-hydroxypropyl]phenyl-2-propanol; (S)-1-(3-(2-(7-Chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propan-1-ol

登记号

• CAS号: 287930-77-2; 142569-70-8
• PubChem SID: 162258770
• PubChem CID: 11612270

理论计算性质

• Acid pKa: 14.21751
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.986479
• LogD (pH = 7.4): 6.9883456
• Log P: 6.9883695
• 摩尔折射率: 136.1194 cm^3
• 极化性: 53.84971 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Pale-Yellow Solid
• 熔点: 60-68°C

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - C379995

A montelukast impurity.