Cas no 28240-16-6 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[(acetyloxy)methyl]-7-[(chloroacetyl)amino]-8-oxo-, (6R,7R)-)
![5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[(acetyloxy)methyl]-7-[(chloroacetyl)amino]-8-oxo-, (6R,7R)- structure](https://ossimg.kuujia.com/scimg/28500/28240-16-6x500.png)
28240-16-6 structure
Product Name:5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[(acetyloxy)methyl]-7-[(chloroacetyl)amino]-8-oxo-, (6R,7R)-
CAS No:28240-16-6
MF:C12H13ClN2O6S
MW:348.759421110153
CID:1434131
PubChem ID:9841263
Update Time:2025-04-20
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[(acetyloxy)methyl]-7-[(chloroacetyl)amino]-8-oxo-, (6R,7R)- Chemical and Physical Properties
Names and Identifiers
-
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[(acetyloxy)methyl]-7-[(chloroacetyl)amino]-8-oxo-, (6R,7R)-
- SCHEMBL9021203
- CEFTIGUANIDE
- 28240-16-6
-
- Inchi： 1S/C12H13ClN2O6S/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
- InChI Key： ZKDAULRVUXKFHD-LDYMZIIASA-N
- SMILES： ClCC(N[C@@H]1C(N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21)=O)=O
Computed Properties
- Exact Mass: 348.01839
- Monoisotopic Mass: 348.0182850g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 22
- Rotatable Bond Count: 6
- Complexity: 578
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -0.9
- Topological Polar Surface Area: 138?2
Experimental Properties
- PSA: 113.01
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[(acetyloxy)methyl]-7-[(chloroacetyl)amino]-8-oxo-, (6R,7R)- Related Literature
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
28240-16-6 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[(acetyloxy)methyl]-7-[(chloroacetyl)amino]-8-oxo-, (6R,7R)-) Related Products
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