603-41-8 (脱乙酰比沙可啶,Deacetyl Bisacodyl)

CAS号:
603-41-8
中文名称:
脱乙酰比沙可啶
英文名称:
Deacetyl Bisacodyl
分子式:
C18H15NO2
分子量:
277.317204713821

脱乙酰比沙可啶(603-41-8)名称与标识符

名称

中文别名:
脱乙酰比沙可啶;比沙可啶杂质A;4,4''-(2-吡啶甲基)双酚;4,4'-(2-吡啶甲基)双酚;4,4-(2-吡啶甲基)双酚;4,4’-(2-吡啶甲基)双酚;匹杂质B;苉可硫酸钠杂质B;双醋苯啶相关物质A;比沙可啶杂质A(EP);匹可硫酸钠杂质B(EP) 标准品;去乙酰基比沙可啶;Picosulfate Sodium;
英文别名:
Deacetylbisacodyl;Bisacodyl Related Compound A;Desacetyl Bisacodyl;4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol;DESACETYL BISACODYL,WHITE SOLID;Desdiacetyl Bisacodyl;Phenol,4,4'-(2-pyridinylmethylene)bis-;4,4'-pyridin-2-ylmethanediyl-bis-phenol;DDPM;Deacetylbisocodyl;Dihydroxydiphenyl-pyridyl methane;EINECS 210-039-7;La-96;4,4′-(Pyridin-2-ylmethylene)diphenol;Bis(4-hydroxyphenyl)(2-pyridyl)methane;DDPM (pharmaceutical);La 96;4,4'-(Pyridin-2-ylmethylene)diphenol;MFCD00023496;DTXCID40131544;C90507;BRN 0212040;603-41-8;Phenol, 4,4'-(2-pyridylmethylene)di-;CHEMBL3544537;BISACODYL IMPURITY A [EP IMPURITY];LJROKJGQSPMTKB-UHFFFAOYSA-N;BHPM;desacetyl-bisacodyl;1ST11277;AKOS024323666;Q27287600;DB14232;4,4'-Dihydroxydiphenyl(2-pyridyl)methane;desacetylbisacodyl;Deacetyl Bisacodyl;BIS-(P-HYDROXYPHENYL)PYRIDYL-2-METHANE;BISACODYL IMPURITY A (EP IMPURITY);SODIUM PICOSULFATE IMPURITY B [EP IMPURITY];SODIUM PICOSULFATE IMPURITY B (EP IMPURITY);bis(p-hydroxyphenyl)pyridyl-2-methane;SCHEMBL3615825;BP_34;C18H15NO2;CS-0137992;DTXSID20209053;DA-52452;BISACODYL DIPHENOL;p,p'-(2-Pyridylmethylene)bisphenol;4-[(4-hydroxyphenyl)(pyridin-2-yl)methyl]phenol;AS-83080;Bis-(p-hydroxyphenyl)-pyridyl-2-methane (BHPM);Phenol, 4,4'-(2-pyridinylmethylene)bis-;4,4'-(2-Pyridinylmethylene)bisphenol;HY-131637;UNII-R09078E41Y;R09078E41Y;EC 210-039-7;4,4'-(2-Pyridyl-methylen)-diphenol;4,4'-[(Pyridin-2-yl)methylene]diphenol;NS00003912;4,4'-(2-Pyridylmethylene)diphenol;

标识符

InChIKey:
LJROKJGQSPMTKB-UHFFFAOYSA-N
Inchi:
1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H
SMILES:
OC1C=CC(=CC=1)C(C1C=CC=CN=1)C1C=CC(=CC=1)O

脱乙酰比沙可啶(603-41-8)物化性质

实验特性

  • LogP : 3.67300
  • PSA : 53.35000
  • 折射率 : 1.655
  • 沸点 : 462.1°C at 760 mmHg
  • 熔点 : 248-250 ºC (ethanol )
  • 蒸气压 : 0.0±1.2 mmHg at 25°C
  • 闪点 : 233.3°C
  • 溶解度 : Very 微溶 (0.26 g/L) (25 ºC),
  • 密度 : 1.244±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 277.11000
  • 氢键供体数量 : 2
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 3
  • 同位素质量 : 277.11
  • 重原子数量 : 21
  • 复杂度 : 284
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 3.6
  • 拓扑分子极性表面积 : 53.4A^2

脱乙酰比沙可啶(603-41-8)国际标准相关数据

EINECS:
210-039-7

脱乙酰比沙可啶(603-41-8)相关文献

脱乙酰比沙可啶(603-41-8)参考资料

Reaxys RN:
PubChem CID: