26973-80-8 (头孢硫脒杂质,7-Bromoacetylaminocephalosporanic Acid)

CAS号:
26973-80-8
中文名称:
头孢硫脒杂质
英文名称:
7-Bromoacetylaminocephalosporanic Acid
分子式:
C12H13BrN2O6S
分子量:
393.210421323776

头孢硫脒杂质(26973-80-8)名称与标识符

名称

中文别名:
头孢硫脒杂质1;1-氯二苯并-对-二恶英;3-[(乙酰氧基)甲基]-7-[(溴乙酰)氨基]-8-氧代-(6R-TRANS)-5-硫杂-1-氮杂双环[4,2,0]辛-2-烯-2-羧酸;7-(A-溴乙酰氨基)头孢烷酸;头孢硫脒 I;头孢硫脒杂质;
英文别名:
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-7-[(2-bromoacetyl)amino]-8-oxo-, (6R,7R)-;7-Bromoacetylaminocephalosporanic Acid;Cefathiamidine Impurity 1;(6R,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7a-Methyl-5,10-norethindrone;7a-Methyl-D5,10-norethindrone;7-bromoacetamidocephalosporanic acid;7-Mandelamidocephalosporanic acid;LIVIAL;LIVIELLA;Org OD 14;5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-(2-bromoacetamido)-3-(hydroxymethyl)-8-oxo-, acetate (ester);26973-80-8;7-(2-Bromoacetamido)cephalosporanic acid;DTXSID90514080;5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(bromoacetyl)amino]-8-oxo-, (6R,7R)-;(6R,7R)-3-[(Acetyloxy)methyl]-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7R)-3-[(Acetyloxy)methyl]-7-(2-bromoacetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4N6P66J4H2;5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(bromoacetyl)amino]-8-oxo-, (6R-trans)-;(6R, 7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7R)-3-(acetoxymethyl)-7-(2-bromoacetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid;5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(2-bromoacetyl)amino]-8-oxo-, (6R,7R)-;SCHEMBL2334986;(6R,7R)-3-(acetoxymethyl)-7-(2-bromoacetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-(alpha-Bromoacetamido)cephalosporanic acid;(6R-trans)-3-[(Acetyloxy)methyl]-7-[(bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid; 7-(2-Bromoacetamido)cephalosporanic Acid;;

标识符

InChIKey:
VDMWZOLTJWUSJT-LDYMZIIASA-N
Inchi:
1S/C12H13BrN2O6S/c1-5(16)21-3-6-4-22-11-8(14-7(17)2-13)10(18)15(11)9(6)12(19)20/h8,11H,2-4H2,1H3,(H,14,17)(H,19,20)/t8-,11-/m1/s1
SMILES:
BrCC(N[C@@H]1C(N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21)=O)=O

头孢硫脒杂质(26973-80-8)物化性质

实验特性

  • LogP : 0.46120
  • PSA : 141.80000

计算特性

  • 精确分子量 : 391.96800
  • 氢键供体数量 : 2
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 6
  • 同位素质量 : 391.96777g/mol
  • 重原子数量 : 22
  • 复杂度 : 578
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 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) : -0.7
  • 拓扑分子极性表面积 : 138Ų

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