Cas no 50823-40-0 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-8-oxo-7-[[(4-pyridinylamino)acetyl]amino]-,(6R-trans)- (9CI))
![5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-8-oxo-7-[[(4-pyridinylamino)acetyl]amino]-,(6R-trans)- (9CI) structure](https://ossimg.kuujia.com/scimg/51000/50823-40-0x500.png)
50823-40-0 structure
Product Name:5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-8-oxo-7-[[(4-pyridinylamino)acetyl]amino]-,(6R-trans)- (9CI)
CAS No:50823-40-0
MF:C17H18N4O6S
MW:406.413022518158
CID:380030
PubChem ID:320999
Update Time:2025-04-19
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-8-oxo-7-[[(4-pyridinylamino)acetyl]amino]-,(6R-trans)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-8-oxo-7-[[(4-pyridinylamino)acetyl]amino]-,(6R-trans)- (9CI)
- 3-(acetyloxymethyl)-8-oxo-7-[[2-(pyridin-4-ylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- AC1L83EM
- NSC270291
- NSC-270291
- DTXSID40313444
- 50823-40-0
-
- Inchi： 1S/C17H18N4O6S/c1-9(22)27-7-10-8-28-16-13(15(24)21(16)14(10)17(25)26)20-12(23)6-19-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,18,19)(H,20,23)(H,25,26)
- InChI Key： KEGDXUASJIDFIU-UHFFFAOYSA-N
- SMILES： S1CC(COC(C)=O)=C(C(=O)O)N2C(C(C12)NC(CNC1C=CN=CC=1)=O)=O
Computed Properties
- Exact Mass: 406.09484
- Monoisotopic Mass: 406.095
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 28
- Rotatable Bond Count: 8
- Complexity: 706
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: _1.7
- Topological Polar Surface Area: 163?2
Experimental Properties
- Density: 1.54
- Boiling Point: 824.2°C at 760 mmHg
- Flash Point: 452.3°C
- Refractive Index: 1.671
- PSA: 137.93
- LogP: 0.19700
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-8-oxo-7-[[(4-pyridinylamino)acetyl]amino]-,(6R-trans)- (9CI) Related Literature
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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