80353-26-0 (他唑巴坦,6-Bromo-3,3-dimethyl-7-oxo-4-oxide-4-thia-1-azabicyclo3.2.0heptane-2-carboxylic Acid Diphenylmethyl Ester)

CAS号:
80353-26-0
中文名称:
他唑巴坦
英文名称:
6-Bromo-3,3-dimethyl-7-oxo-4-oxide-4-thia-1-azabicyclo3.2.0heptane-2-carboxylic Acid Diphenylmethyl Ester
分子式:
C21H20BrNO4S
分子量:
462.356803894043

他唑巴坦(80353-26-0)名称与标识符

名称

中文别名:
4-硫杂-1-氮杂双环[3.2.0]庚烷-2-羧酸, 6-溴-3,3-二甲基-7-氧代-, 二苯基甲酯, 4-氧化物, (2S,5R,6S)-;他唑巴坦;
英文别名:
(2S,5R,6S)-Benzhydryl 6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4-oxide;(2S,5R,6S)-6-bromo-3,3-dimethyl-7-oxo- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid diphenylmethyl ester, 4-oxide;4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, diphenylmeth...;4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, diphenylmethyl ester, 4-oxide, (2S,5R,6S)-;4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, diphenylmethyl ester, 4-oxide, [2S-(2α,5α,6α)]- (ZCI);BS-49672;benzhydryl (2S,5R,6S)-6-bromo-3,3-dimethyl-4,7-dioxo-4$l^{4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;80353-26-0;(2S,5R,6S)-Benzhydryl6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate4-oxide;A864705;DTXSID20441618;D94795;CS-0153885;AKOS016007047;Benzhydryl (2S,5R,6S)-6-bromo-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6S)-6-BROMO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID DIPHENYLMETHYL ESTER, 4-OXIDE;DIPHENYLMETHYL (2S,5R,6S)-6-BROMO-3,3-DIMETHYL-4,7-DIOXO-4??-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE;DB-075675;

标识符

MDL:
MFCD20040382
InChIKey:
MHQYJIDSSLKVOK-OCZDZXRVSA-N
Inchi:
1S/C21H20BrNO4S/c1-21(2)17(23-18(24)15(22)19(23)28(21)26)20(25)27-16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-17,19H,1-2H3/t15-,17-,19+,28?/m0/s1
SMILES:
C([C@H]1C(C)(C)S(=O)[C@@H]2[C@H](C(N12)=O)Br)(=O)OC(C1C=CC=CC=1)C1C=CC=CC=1

他唑巴坦(80353-26-0)物化性质

实验特性

  • 沸点 : 629.1±55.0 °C at 760 mmHg
  • 蒸气压 : 0.0±1.8 mmHg at 25°C
  • 闪点 : 334.2±31.5 °C
  • 密度 : 1.6±0.1 g/cm3

计算特性

  • 精确分子量 : 461.02964g/mol
  • 氢键供体数量 : 0
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 5
  • 同位素质量 : 461.02964g/mol
  • 重原子数量 : 28
  • 复杂度 : 639
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 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) : 3
  • 拓扑分子极性表面积 : 82.9Ų

他唑巴坦(80353-26-0)国际标准相关数据

EINECS:

他唑巴坦(80353-26-0)推荐厂家 更多厂家(15)

他唑巴坦(80353-26-0)合成路线

合成路线:1 步
反应条件:
参考文献:
A new approach to the synthesis of tazobactam using an organosilver compound
Xu, Wei Liang; et al, Synthesis, 2005, (3), 442-446
合成路线:1 步
反应条件:
参考文献:
Application of Continuous Flow in Tazobactam Synthesis
Zhou, Shuhao; et al, Organic Process Research & Development, 2021, 25(7), 1648-1657
合成路线:1 步
反应条件:
参考文献:
Precise Preparation of a High-Purity Key Intermediate of Tazobactam
Zhou, Yanan; et al, Organic Process Research & Development, 2020, 24(12), 2898-2905
合成路线:1 步
反应条件:
参考文献:
Synthesis of benzhydryl S-oxopenicillanate
Xu, Wei-liang; et al, Jingxi Huagong, 2003, 20(11), 700-701
合成路线:1 步
反应条件:
参考文献:
Synthesis of Tazobactam, β-lactamase inhibitor
Li, Yang; et al, Transactions of Tianjin University, 2002, 8(1), 33-36
合成路线:1 步
反应条件:
参考文献:
Crystal structures of KPC-2 β-lactamase in complex with 3-nitrophenyl boronic acid and the penam sulfone PSR-3-226
Ke, Wei; et al, Antimicrobial Agents and Chemotherapy, 2012, 56(5), 2713-2718
合成路线:1 步
反应条件:
参考文献:
Synthesis of 2β-azidomethylpenicillin 1,1-dioxides and 3β-azido-3α-methylcepham 1,1-dioxides
Micetich, Ronald G.; et al, Synthesis, 1986, (4), 292-6
合成路线:2 步
反应条件:
参考文献:
Precise Preparation of a High-Purity Key Intermediate of Tazobactam
Zhou, Yanan; et al, Organic Process Research & Development, 2020, 24(12), 2898-2905
合成路线:2 步
反应条件:
参考文献:
Application of Continuous Flow in Tazobactam Synthesis
Zhou, Shuhao; et al, Organic Process Research & Development, 2021, 25(7), 1648-1657
合成路线:2 步
反应条件:
参考文献:
A new approach to the synthesis of tazobactam using an organosilver compound
Xu, Wei Liang; et al, Synthesis, 2005, (3), 442-446
合成路线:3 步
反应条件:
参考文献:
Precise Preparation of a High-Purity Key Intermediate of Tazobactam
Zhou, Yanan; et al, Organic Process Research & Development, 2020, 24(12), 2898-2905

他唑巴坦(80353-26-0)参考资料

Reaxys RN:
PubChem CID: