113-53-1 (度琉平,Dothiepin)

结构式:
CAS号:
113-53-1
中文名称:
度琉平
英文名称:
Dothiepin
分子式:
C19H21NS
分子量:
295.441743612289
相关分类:

度琉平(113-53-1)名称与标识符

名称

中文别名:
度琉平;6-氰基-5-氮杂吲哚;硫代磷酸钠水合物;
英文别名:
1-Propanamine,3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethyl-;Dothiepin;Dothiepin-d3Maleate;11(16H)-(3-[dimethylamino]propylidene)dibenz[b,e]thiopine;11-(3-Dimethylamino-propyliden)-6,11-dihydro-dibenzo<b.e>thiepin;11-(3-dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin;Dolsulepine;dosulepin;Dosulepine;Dothep;iz914;Methiaden;Prothiaden;Prothiadene;IZ 914;AC-16702;Prothiaden hydrochloride;Dothep (TN);(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethyl-propan-1-amine;DTXSID90873548;CAS_897-15-4;med.21724, Compound 193;BDBM429518;3-Dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine;Prothiadiene;AKOS015962346;DOSULEPIN HYDROCHLORIDE IMPURITY E [EP IMPURITY];Q27116967;CHEMBL108947;1ST11206;NSC_3155;GTPL7549;D07872;J-002986;BDBM82548;Z-dothiepin;N,N-Dimethyl- dibenzo[b,e]thiepin-11(6H),gamma-propylamine;25627-38-7;(z)-3-dibenzo[b,e]thiepin-11(6h)-ylidene-N,N-dimethyl-1-propanamine;CHEBI:36802;CHEBI:36798;Prothiadene hydrochloride;N-(3-Dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)-N,N-dimethylamine;Dothiepin, Z-isomer;(Z)-N,N-Dimethyl-3-(6,11-dihydrodibenzo(b,E)thiepin-11-ylidene)propylamine;Dothiepin, Z-;dimethyl({3-[(2Z)-9-thiatricyclo[9.4.0.0?,?]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]propyl})amine;L001095;CZ377VWX9P;Prestwick2_000488;3-Dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine, (3Z)-;SCHEMBL34482;cis-dothiepin;(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;N,N-dimethyldibenzo[b,e]thiepin-Delta(11(6H),gamma)-propylamine;Dosulepin, Z-isomer;3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine;113-53-1;Dosulepin chloride;Q598713;1-Propanamine, 3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethyl-, (3Z)-;UNII-CZ377VWX9P;(3Z)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine;Dosulepin (INN);NSC172130;DA-48746;(E)-Dosulepin;

标识符

InChIKey:
PHTUQLWOUWZIMZ-BOPFTXTBSA-N
Inchi:
1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
SMILES:
S1C2C=CC=CC=2/C(=C\CCN(C)C)/C2C=CC=CC=2C1

度琉平(113-53-1)物化性质

实验特性

  • LogP : 4.67570
  • PSA : 28.54000
  • 折射率 : 1.5300 (estimate)
  • 沸点 : bp0.05 171-172°
  • 熔点 : 55-57°
  • 蒸气压 : 0.0±1.0 mmHg at 25°C
  • 闪点 : 214.4 °C
  • 溶解度 : Chloroform (Slightly), Methanol (Slightly)
  • 颜色与性状 : 淡黄色 低熔点固体
  • 密度 : 1.1022 (rough estimate)

计算特性

  • 精确分子量 : 295.13900
  • 氢键供体数量 : 0
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 3
  • 同位素质量 : 295.139
  • 重原子数量 : 21
  • 复杂度 : 363
  • 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 : 1
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 4.5
  • 拓扑分子极性表面积 : 28.5A^2

度琉平(113-53-1)安全信息

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度琉平(113-53-1)相关文献

度琉平(113-53-1)参考资料

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