Cas no 50846-45-2 (4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-,1-[(ethoxycarbonyl)oxy]ethyl ester, (2S,5R,6R)-)
![4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-,1-[(ethoxycarbonyl)oxy]ethyl ester, (2S,5R,6R)- structure](https://ossimg.kuujia.com/scimg/51000/50846-45-2x500.png)
50846-45-2 structure
Product Name:4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-,1-[(ethoxycarbonyl)oxy]ethyl ester, (2S,5R,6R)-
CAS No:50846-45-2
MF:C20H31N3O6S
MW:441.541644334793
CID:372517
PubChem ID:68681
Update Time:2025-04-19
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-,1-[(ethoxycarbonyl)oxy]ethyl ester, (2S,5R,6R)- Chemical and Physical Properties
Names and Identifiers
-
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-,1-[(ethoxycarbonyl)oxy]ethyl ester, (2S,5R,6R)-
- 1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
- 1-Aethoxycarbonyl-4-diaethylphosphono-thiosemicarbazid
- 1'-Aethoxycarbonyloxyaethyl-6-(hexahydro-1H-azepin-1-yl)-methylenaminopenicillanat
- ethyl 6-ethoxy-4-thioxo-7-oxa-2,3,5-triaza-6-phosphanonan-1-oate 6-oxide
- ETHYL N-(DIETHOXYPHOSPHORYLTHIOCARBAMOYLAMINO)CARBAMATE
- 942B99D5UK
- DTXSID801023645
- Bacmecillinam [INN]
- Bacmecillinam
- SCHEMBL10394899
- CHEMBL2106658
- 50846-45-2
- (2S,5R,6R)-6-(((Hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid ester with ethyl 1-hydroxyethyl carbonate
- 1-(Ethoxycarbonyloxy)ethyl (2S,5R,6R)-6-((1-azapanyl)methylenamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carboxyla
- Bacmecilinamo
- 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-, 1-((ethoxycarbonyl)oxy)ethyl ester, (2S-(2-alpha,5-alpha,6-beta))-
- Bacmecillinamum
- Bacmecillinamum [INN-Latin]
- UNII-942B99D5UK
- Q27271630
- Bacmecilinamo [INN-Spanish]
- SCHEMBL2111426
- KW-1100
-
- Inchi： 1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3/b21-12+/t13?,14-,15+,17-/m1/s1
- InChI Key： XHKFBADIZIDYBU-MLFVOLAISA-N
- SMILES： S1C(C)(C)[C@H](C(=O)OC(C)OC(=O)OCC)N2C([C@H]([C@@H]12)/N=C/N1CCCCCC1)=O
Computed Properties
- Exact Mass: 441.19300
- Monoisotopic Mass: 441.193356
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 30
- Rotatable Bond Count: 9
- Complexity: 692
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 123
- XLogP3: 2.9
Experimental Properties
- Density: 1.2025 (rough estimate)
- Boiling Point: 256°C (rough estimate)
- Flash Point: 303.5°C
- Refractive Index: 1.6390 (estimate)
- PSA: 123.04000
- LogP: 2.25970
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-,1-[(ethoxycarbonyl)oxy]ethyl ester, (2S,5R,6R)- Security Information
- Hazard Category Code： 20/21/22-36/37/38
- Safety Instruction： 26-36
-
Hazardous Material Identification：
- Risk Phrases：R20/21/22; R36/37/38
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-,1-[(ethoxycarbonyl)oxy]ethyl ester, (2S,5R,6R)- Related Literature
-
Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
-
Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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