16150-45-1 (色甘酸二乙酯,Diethyl Cromoglycate)

CAS号:
16150-45-1
中文名称:
色甘酸二乙酯
英文名称:
Diethyl Cromoglycate
分子式:
C27H24O11
分子量:
524.472868919373
相关分类:

色甘酸二乙酯(16150-45-1)名称与标识符

名称

中文别名:
色甘酸二乙酯;2,5-二(己氧基)-1,4-二(羟甲基)苯;色甘酸钠杂质1;色甘酸钠杂质B(EP) 标准品;
英文别名:
Diethyl 5,5'-((2-hydroxypropane-1,3-diyl)bis(oxy))bis(4-oxo-4H-chromene-2-carboxylate);Cromoglycic acid diethyl ester;Diethyl 5,5'-((2-hydroxypropane-1,3-diyl)-bis(oxy))bis(4-oxo-4H-chromene-2-carboxylate);Diethyl Cromoglycate;ethyl 5-[3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;1,3-bis(2-carboethoxychromon-5-yloxy)-2-hydroxypropane;1,3-bis(2-ethoxycarbonylchromon-5-yloxy)propan-2-ol;4H-1-Benzopyran-2-carboxylic acid,5,5'-((2-hydroxy-1,3-propanediyl)bis(oxy))bis(4-oxo-,diethyl ester;4H-1-Benzopyran-2-carboxylic,5,5'-((2-hydroxytrimethylene)dioxy)bis(4-oxo-,diethyl ester;5,5'-(2-hydroxytrimethylenedioxy)bis(4-oxochromene-2-carboxylic acid) diethyl ester;Cromophene;Diethyl 5,5′-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylate);KRBBSLDXYDBFEC-UHFFFAOYSA-N;FT-0649063;4H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 5,5'-((2-HYDROXY-1,3-PROPANEDIYL)BIS(OXY))BIS(4-OXO-, 2,2'-DIETHYL ESTER;SMU3BJ0QSN;MFCD01762791;EC 605-256-2;AS-15223;UNII-SMU3BJ0QSN;BRN 1337752;Diethyl5,5'-((2-hydroxypropane-1,3-diyl)bis(oxy))bis(4-oxo-4H-chromene-2-carboxylate);AKOS015963154;Diethyl 5,5'-[(2-hydroxypropane-1,3-diyl)dioxy]bis(4-oxo-4H-1-benzopyran-2-carboxylate) (Ethyl Cromoglicate);5,5'-[(2-hydroxytrimethylene)dioxy]bis [4-oxo-4H-1-benzopyran-2-carboxylic acid] diethyl ester;4H-1-Benzopyran-2-carboxylic acid, 5,5'-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-, 2,2'-diethyl ester;CS-0151767;CROMOLYN RELATED COMPOUND B [USP IMPURITY];diethyl 5,5'-(2-hydroxypropane-1,3-diyl)bis(oxy)bis(4-oxo-4H-chromene-2-carboxylate);1,3-Bis(2-ethoxycarbonylchromon-5-yloxy)-2-hydroxypropan;NS00008787;4H-1-Benzopyran-2-carboxylic, 5,5'-((2-hydroxytrimethylene)dioxy)bis(4-oxo-, diethyl ester;DTXSID20167164;SODIUM CROMOGLICATE IMPURITY B [EP IMPURITY];16150-45-1;AC-126;4H-1-Benzopyran-2-carboxylic acid, 5,5'-((2-hydroxy-1,3-propanediyl)bis(oxy))bis(4-oxo) diethyl ester;Diethyl 5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylate), Diethyl cromoglycate;4H-1-Benzopyran-2-carboxylic acid, 5,5'-((2-hydroxy-1,3-propanediyl)bis(oxy))bis(4-oxo-, diethyl ester;D94547;SCHEMBL143979;Diethyl 5,5'-[(2-hydroxypropane-1,3-iyl)dioxy]bis(4-oxo-4H-1-benzopyran-2-carboxylate) (Ethyl Cromoglicate);ETHYL 5-(3-{[2-(ETHOXYCARBONYL)-4-OXOCHROMEN-5-YL]OXY}-2-HYDROXYPROPOXY)-4-OXOCHROMENE-2-CARBOXYLATE;

标识符

MDL:
MFCD01762791
InChIKey:
KRBBSLDXYDBFEC-UHFFFAOYSA-N
Inchi:
1S/C27H24O11/c1-3-33-26(31)22-11-16(29)24-18(7-5-9-20(24)37-22)35-13-15(28)14-36-19-8-6-10-21-25(19)17(30)12-23(38-21)27(32)34-4-2/h5-12,15,28H,3-4,13-14H2,1-2H3
SMILES:
O(C1=CC=CC2=C1C(C=C(C(=O)OCC)O2)=O)CC(COC1=CC=CC2=C1C(C=C(C(=O)OCC)O2)=O)O

色甘酸二乙酯(16150-45-1)物化性质

实验特性

  • LogP : 3.07150
  • PSA : 151.71000
  • 折射率 : 1.604
  • 沸点 : 715.2±60.0 °C at 760 mmHg
  • 熔点 : 183-188°C
  • 蒸气压 : 0.0±2.4 mmHg at 25°C
  • 闪点 : 239.0±26.4 °C
  • 颜色与性状 : No data avaiable
  • 密度 : 1.4±0.1 g/cm3

计算特性

  • 精确分子量 : 524.13200
  • 氢键供体数量 : 1
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 12
  • 同位素质量 : 524.132
  • 重原子数量 : 38
  • 复杂度 : 894
  • 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) : 3.3
  • 拓扑分子极性表面积 : 144A^2

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