69756-53-2 (卤方特瑞,3-(dibutylamino)-1-1,3-dichloro-6-(trifluoromethyl)phenanthren-9-ylpropan-1-ol)

CAS号:
69756-53-2
中文名称:
卤方特瑞
英文名称:
3-(dibutylamino)-1-1,3-dichloro-6-(trifluoromethyl)phenanthren-9-ylpropan-1-ol
分子式:
C26H30Cl2F3NO
分子量:
500.423716068268
简介:
卤方特瑞是一种化学物质,分子式是C26H30CL2F3NO。

卤方特瑞(69756-53-2)名称与标识符

名称

中文别名:
卤方特瑞;卤泛群;盐酸卤泛群;盐酸卤泛群 EP标准品;1,3-二氯-A-[2-(二丁基氨基)乙基]-6-(三氟甲基)-9-菲甲;1,3-二氯-Α-[2-(二丁基氨基)乙基]-6-(三氟甲基)-9-菲甲醇;卤泛曲林;
英文别名:
3-(Dibutylamino)-1-(1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl)propan-1-ol;Halofantrine [USAN];1,3-Dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-9-phenanthrenemetnaol;3-(Dibutylamino)-1-(1,3-dichlor-6-(trifluormethyl)-9-phenanthryl)propanol;Halofantrina;Halofantrina [INN-Spanish];Halofantrinum;Halofantrinum [INN-Latin];UNII-Q2OS4303HZ;dl-WR 171669;9-Phenanthrenemethanol, 1,3-dihydro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-;3-(Dibutylamino)-1-(1,3-dichloro-6-(trifluoromethyl)-phenanthren-9-yl)propan-1-ol;HALOFANTRINE;1,3-dichloro-6-trifluoromethyl-9-[1-hydroxy-3-(dibutylamino)-propyl]-phenanthrene;3-DIBUTYLAMINO-1-(1,3-DICHLORO-6-TRIFLUOROMETHYL-PHENANTHREN-9-YL)-PROPAN-1-OL HCL;Halofan;1,3-Dichloro-alpha-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-9-phenanthrenemethanol;(±)-Halofantrine;3-(dibutylamino)-1-1,3-dichloro-6-(trifluoromethyl)phenanthren-9-ylpropan-1-ol;66051-74-9;3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol;Prestwick0_001031;EN300-226522;MLS006010152;SMR001233418;(+/-)-HALOFANTRINE;Q2OS4303HZ;3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol;NCGC00179250-01;9-Phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, (+)-;3-(Dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]-1-propanol #;CHEMBL1107;BSPBio_001241;Halofantrine (INN);Prestwick3_001031;9-PHENANTHRENEMETHANOL, 1,3-DICHLORO-.ALPHA.-(2-(DIBUTYLAMINO)ETHYL)-6-(TRIFLUOROMETHYL)-;Halofantrine, (+)-;HALOFANTRINE [WHO-DD];SMR004701269;(-)-Halofantrine;Halofantrine, (R)-;CS-0017473;AB00514703;1-[-1,3-dichloro-6-trifluoromethyl-9-phenanthryl]-3-di(n-butyl)aminopropanol;69756-53-2;(+)-Halofantrine;UNII-R7ADS21FSN;(1)-Halofantrine;DB01218;AS-14162;D-WR-171669;NCI60_002593;3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthrenyl]-1-propanol;hydrochloride;Halofantrine [USAN:INN:BAN];NS00003472;HALOFANTRINE [VANDF];L-WR-171669;MLS002154111;EINECS 274-104-1;1,3-DICHLORO-.ALPHA.-(2-(DIBUTYLAMINO)ETHYL)-6-(TRIFLUOROMETHYL)-9-PHENANTHRENEMETHANOL;1-[1,3-bis(chloranyl)-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol;hydrochloride;Q947595;HY-A0148;3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol;hydrochloride;DL-WR-171669;BPBio1_001366;D08033;1,3-Dichloro-.alpha.-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-9-phenanthrene-methanol;3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthrenyl]-1-propanol;Prestwick2_001031;SCHEMBL43795;R7ADS21FSN;HALOFANTRINE [INN];NCGC00179250-04;Prestwick1_001031;UNII-4646B297U7;CHEBI:94392;HALOFANTRINE [MI];9-Phenanthrenemethanol, 1,3-dichloro-.alpha.-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-(1);4646B297U7;GTPL10019;9-Phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, (-)-;BCP13777;cid_37392;FT-0601579;DTXSID0023119;66051-76-1;Halofantrine, (-)-;BDBM79214;C07634;AKOS015907678;SPBio_003092;9-Phenanthrenemethanol, 1,3-dichloro-.alpha.-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-;AC-481;1,3-Dichloro-.alpha.-[2-(dibutylamino)ethyl]-6- (trifluoromethyl)-9-phenathrenemethanol;Halfan;AS-839/43469859;3-(Dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]-1-propanol;BRD-A51964809-003-12-6;

标识符

MDL:
MFCD00866195
InChIKey:
FOHHNHSLJDZUGQ-UHFFFAOYSA-N
Inchi:
1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3
SMILES:
ClC1=CC(=CC2C1=CC(=C1C=CC(C(F)(F)F)=CC1=2)C(CCN(CCCC)CCCC)O)Cl

卤方特瑞(69756-53-2)物化性质

实验特性

  • LogP : 8.64430
  • PSA : 23.47000
  • 折射率 : 1.577
  • 沸点 : 596.2 °C at 760 mmHg
  • 熔点 : 199-205°C
  • 闪点 : 314.4 °C
  • 溶解度 : Insuluble (4.0E-6 g/L) (25 ºC),
  • 颜色与性状 : 白色固体
  • 密度 : 1.244±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 499.16600
  • 氢键供体数量 : 1
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 11
  • 同位素质量 : 499.166
  • 重原子数量 : 33
  • 复杂度 : 584
  • 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 : 1
  • 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) : 8.6
  • 拓扑分子极性表面积 : 23.5A^2

卤方特瑞(69756-53-2)安全信息

卤方特瑞(69756-53-2)国际标准相关数据

EINECS:
274-104-1

卤方特瑞(69756-53-2)生产方法和用途

用途:
为20世纪30年代发现的老抗疟药。抗恶性疟原虫和氯喹一样有效,而且能治愈那些由耐氯喹的寄生虫感染的患者。用于疟疾。
生产方法:
2,4-二氯-6-硝基苯甲醛和4-三氟甲基苯乙酸进行缩合,得到化合物(I)。再还原硝基为氨基而得化合物(Ⅱ)。先作亚硝酸重氮化,再在强酸作用下偶合环合成菲环(Ⅲ),此为经典的:Pschorr反应。接着还原为醇,再用乙酸铅氧化为醛(V)。用N,N-二正丁基溴代乙酰胺和锌进行Reformatski缩合,生成物再用乙硼烷还原,即得卤泛群。在搅拌下,将14.0g卤泛群加到含4.8gβ-甘油膦酸的50%水溶液中,再加入500ml乙醇,于约100℃加热。过滤收集析出的白色沉淀,即得卤泛群甘油膦酸盐。

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