182230-43-9 (伏立康唑杂质A,Rel-(2R, 3S)-a-(2,4-Difluorophenyl)-5-fluoro-b-methyl-a-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol)

CAS号:
182230-43-9
中文名称:
伏立康唑杂质A
英文名称:
Rel-(2R, 3S)-a-(2,4-Difluorophenyl)-5-fluoro-b-methyl-a-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol
分子式:
C16H14F3N5O
分子量:
349.31047296524

伏立康唑杂质A(182230-43-9)名称与标识符

名称

中文别名:
伏立康唑杂质A;伏立康唑异构体;伏立康唑;2S,3R)-2-(2,4-二氟苯基);2S,3R)-2-(2,4-二氟苯基)-3-(5-氟嘧啶-4-基)-1-(1H-1,2;2S,3R)-2-(2,4-二氟苯基)-3-(5-氟嘧啶-4-基)-1-(1H-1,2,4-三唑-1-基)-2-丁醇;伏立康唑中间体二;伏立康唑中间体8;伏立康唑USP相关化合物A;2S,3R)-2-(2,4-二氟苯基)-3-(5-氟嘧啶-4-基)-1-(1H-1,2,4-三唑- 1-基)-2-丁醇(N-1 STEP);(2R,3S/2S,3R)-2-(2,4-二氟苯基)-3-(5-氟嘧啶-4-基)-1-(1H-1,2,4-三唑- 1-基)-2-丁醇;2S,3R)-2-(2,4-二氟苯基)-3-(5-氟嘧啶-4-基)-1-(1H-1,2,4-三唑- 1-基)-2-丁醇;(2R,3S/2S,3R)-2-(2,4-二氟苯基)-3-(5-氟嘧啶-4-基)-1-(1H-1,2,4-三唑-1-基)-2-丁醇;(2R,3S/2S,3R)-2-(2,4-二氟苯基)-3-(5-氟嘧啶-4-基)-1-(1H-1,2,4-三唑- 1-基)-2-丁醇(N-1 STEP);
英文别名:
Voriconazole Related Compound A;(2RS,3RS)-α-(2,4-Difluorophenyl)-5-fluoro-β-Methyl-α-(1H-1,2,4-triazol-1-ylMethyl)-4-pyriMidineethanol;2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl)- 2-butanol;2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triaz;2S,3R)-2-(2,4difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl) butan-2-ol;2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1yl)-butan-2-ol;2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol;ACN-S002476;CHEMBL303329;SureCN1554444;SureCN824156;(2RS,3RS)-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol;Voriconazole Impurity 1;Voriconazole USP Related Compound A;2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyriMidinyl)-1-(1H-1,2,4-triazol-yl)-2-butanol;2s,3r)-3-(5-Fluoro-6-Pyrimidinyl)-2-(2,4-Difluorophenyl)-1-(1h-1,2,4-Triazol- 1-Yl)-2- Butanol Hydrochloride;( 2R.3S/2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyriMidinyl)-1-(1H-1,2,4-triazol-yl)-2-butanol;(2r,3s/2s,3r)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol;(2r,3s/2s,3r)-3-(5-Fluoro-6-Pyrimidinyl)-2-(2,4-Difluorophenyl)-1-(1h-1,2,4-Triazol- 1-Yl)-2- Butanol Hydrochloride;2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol;FT-0631154;2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;FT-0675849;EN300-296133;AKOS015895147;FT-0675848;182230-43-9;(2RS,3RS)-alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethan;SCHEMBL824156;(2S,3R)-rel-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol;A-(2,4-DIFLUOROPHENYL)-5-FLUORO-B-METHYL-A-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-4-PYRIMIDINEETHANOL;BCP22611;A24982;4-pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-;188416-29-7;2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol;FT-0658337;DTXSID20411790;rel-(R,S)-Voriconazole-d3;Rel-(2R, 3S)-Alpha-(2,4-Difluorophenyl)-5-fluoro-Beta-methyl-Alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol;2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol;(2R,3S/2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol;BCEHBSKCWLPMDN-UHFFFAOYSA-N;NCGC00389311-01;DB-345958;DB-042381;((2RS,3RS)-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol);;ALBB-022467;STL419949;

标识符

MDL:
MFCD00865610
InChIKey:
BCEHBSKCWLPMDN-UHFFFAOYSA-N
Inchi:
1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3
SMILES:
FC1C=C(C=CC=1C(CN1C=NC=N1)(C(C1C(=CN=CN=1)F)C)O)F

伏立康唑杂质A(182230-43-9)物化性质

实验特性

  • LogP : 2.17690
  • PSA : 76.72000
  • 折射率 : 1.617
  • 沸点 : 508.578 °C at 760 mmHg
  • 闪点 : 261.379 °C
  • 密度 : 1.427

计算特性

  • 精确分子量 : 349.11500
  • 氢键供体数量 : 1
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 5
  • 同位素质量 : 349.115
  • 重原子数量 : 25
  • 复杂度 : 448
  • 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 : 2
  • 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) : 1.5
  • 拓扑分子极性表面积 : 76.7A^2

伏立康唑杂质A(182230-43-9)安全信息

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