4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, diphenylmethyl ester, 4,4-dioxide, (2S,3S,5R)-

HCID 11751671CAS 89789-07-1

基本情報

標準SMILES: C[C@]1(Cn2ccnn2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: PHGXFQIAGFMIHJ-NWSQWKLXSA-N
分子式: C23H22N4O5S
平均分子量: 466.5 g/mol
単同位体質量: 466.1310908

名称と識別子

優先名称: 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, diphenylmethyl ester, 4,4-dioxide, (2S,3S,5R)-
IUPAC: benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
英語名: Tazobactam Diphenylmethyl Ester
分子式: C23H22N4O5S
分子量: 466.51

名称と別名

89789-07-1DTXSID0011004134-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, diphenylmethyl ester, 4,4-dioxide, (2S,3S,5R)-4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, diphenylmethyl ester, 4,4-dioxide, (2S,3S,5R)-RefChem:526951DTXCID301532124618-304-2Tazobactam Diphenylmethyl EsterTazobactam Impurity 1Benzhydryl (2S,3S,5R)-3-((1H-1,2,3-triazol-1-yl)methyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxidebenzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate(2S,3S,5R)-Diphenylmethyl 4,4-dioxo-3-(1,2,3-triazol-1-ylmethyl)-2-penicillanate

名称をさらに表示

Tazobactam Impurity 38Tazobactam dimethyl esterTazobactam diphenyl esterTazobactam Acid Impurity 13DiphenylmethylTazobactamIntermediateTazobactamIntermediateDiphenylmethylEsterBenzhydry 2β-triazolmethyl-2α-methyl-6,6-dihydropernicilla...Benzhydry 2β-triazolmethyl-2α-methyl-6,6-dihydropernicillanate-1,1-dioxideBenzhydry 2β-triazolmethyl-2α-methyl-6,6-dihydropernicillanate-1,1-dioxide

1H-1,2,3-Triazole, 4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid deriv.(2S,3S,5R)-benzhydryl 3-((1H-1,2,3-triazol-1-yl)methyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxideorb3181530SCHEMBL1122108C23H22N4O5SEX-A1375MFCD09751548AS-94265

データベース識別子

CAS: 89789-07-1
PubChem CID: 11751671
DTXSID: DTXSID001100413
EC Number: 618-304-2

物性

構造計算による物性

XLogP: 1.5
極性表面積: 120 Å²
水素結合供与体数: 0
水素結合受容体数: 7
回転可能結合数: 7
重原子数: 33
形式電荷: 0
複雑度: 847

物理化学的性質

沸点: 717.5 · 717.5±70.0 °C(Predicted)
比重(密度): 1.47 · 1.47±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 0.85 · 0.85±0.12(Predicted)
InChIKey: PHGXFQIAGFMIHJ-NWSQWKLXSA-N
SMILES: N12[C@@]([H])(CC1=O)S(=O)(=O)[C@@](C)(CN1C=CN=N1)[C@@H]2C(OC(C1=CC=CC=C1)C1=CC=CC=C1)=O

安全と法規制

GHS分類

GHS ClassificationNot Classified

危険有害性情報

Regulatory InformationREACH registered substance: 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, diphenylmethyl ester, 4,4-dioxide, (2S,3S,5R)- (EC: 618-304-2)

Hazard Classes and CategoriesNot Classified

化学と産業

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