552-72-7 (盐酸洛贝林EP杂质C,Lobelanidine (6CI,7CI,8CI))

CAS号:
552-72-7
中文名称:
盐酸洛贝林EP杂质C
英文名称:
Lobelanidine (6CI,7CI,8CI)
分子式:
C22H29NO2
分子量:
339.471166372299
API:

盐酸洛贝林EP杂质C(552-72-7)名称与标识符

名称

中文别名:
洛贝林EP杂质C;盐酸洛贝林EP杂质C;
英文别名:
2,6-Piperidinediethanol,1-methyl-a,a'-diphenyl-, (aR,a'S,2R,6S)-rel-;2-[6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanol;(1R,1'S)-2,2'-[(2R,6S)-1-Methylpiperidine-2,6-diyl]bis(1-phenylethanol);[2a(R*),6a(S*)]-1-Methyl-a,a'-diphenyl-2,6-piperidinediethanol;2,6-piperidinediethanol, 1-methyl-alpha,alpha'-diphenyl-, (alpha~2~R,alpha~6~S,2R,6S)-;Lobelanidine (8CI);NS00094164;AC1L9D5B;5-21-05-00294 (Beilstein Handbook Reference);NSC 95097;8,10-Diphenyllobelidiol;LOBELANIDINE [MI];DTXSID10970528;2,6-Piperidinediethanol, alpha,alpha'-diphenyl-1-methyl-;(1R)-2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenyl-ethyl]-1-methyl-2-piperidyl]-1-phenyl-ethanol;CHEBI:6507;Lobelanidine;AKOS040752639;SureCN893510;8,10-Diphenylobelidiol;CHEMBL122676;UNII-J3ZM7K5LNB;J3ZM7K5LNB;2,6-PIPERIDINEDIETHANOL, 1-METHYL-.ALPHA.,.ALPHA.'-DIPHENYL-, (.ALPHA.R,.ALPHA.'S,2R,6S)-REL-;C10156;(1R)-2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol;Q27895158;NSC-95097;552-72-7;SCHEMBL893510;CHEBI:301571;2,6-Piperidinediethanol, 1-methyl-alpha,alpha'-diphenyl-;Lobelidiol, 8,10-diphenyl-;BRN 5789266;Lobelidiol,10-diphenyl-;NCGC00179562-01;BRD-A59215453-003-03-3;Prestwick1_000582;2, 1-methyl-.alpha.,.alpha.'-diphenyl-;Prestwick0_000582;2-[6-(2-hydroxy-2-phenyl-ethyl)-1-methyl-2-piperidyl]-1-phenyl-ethanol;SPBio_002643;NSC-665339;CHEMBL1906848;CHEBI:91776;(+/-)-lobelanidine;BSPBio_000424;AB00514651;2-[6-(2-hydroxy-2-phenylethyl)-1-methyl-2-piperidyl]-1-phenylethanol;NSC665339;BPBio1_000468;Prestwick3_000582;NSC95097;Prestwick2_000582;2,6-Piperidinediethanol, 1-methyl-.alpha.,.alpha.'-diphenyl-;Benzyl alcohol,.alpha.'-[(1-methyl-2,6-piperidinediyl)dimethylene]di-;Q15426227;MLS002153889;Lobelanidine hydrochloride;SMR001233239;AT44300;rel-(R)-2-((2R,6S)-6-((S)-2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethanol;TS-08750;(1S)-2-[(2S,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol;

标识符

InChIKey:
OWGJQNXIWMMDTH-COPRSSIGSA-N
Inchi:
1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21-,22+
SMILES:
O[C@@H](C1C=CC=CC=1)C[C@H]1CCC[C@@H](C[C@@H](C2C=CC=CC=2)O)N1C

盐酸洛贝林EP杂质C(552-72-7)物化性质

实验特性

  • LogP : 4.02460
  • PSA : 43.7
  • 折射率 : 1.5614 (estimate)
  • 沸点 : 475.43°C (rough estimate)
  • 熔点 : 150°
  • 蒸气压 : 0.0±1.3 mmHg at 25°C
  • 闪点 : 242.3°C
  • 密度 : 1.0751 (rough estimate)

计算特性

  • 精确分子量 : 339.21997
  • 氢键供体数量 : 2
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 6
  • 同位素质量 : 339.22
  • 重原子数量 : 25
  • 复杂度 : 342
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 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 : 43.7Ų

盐酸洛贝林EP杂质C(552-72-7)安全信息

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盐酸洛贝林EP杂质C(552-72-7)参考资料

Reaxys RN:
PubChem CID: