Cas no 54454-60-3 (Propanedioic acid, imino-, diethyl ester)
54454-60-3 structure
Product Name:Propanedioic acid, imino-, diethyl ester
CAS No:54454-60-3
MF:C7H11NO4
MW:173.166542291641
CID:1593166
PubChem ID:14145874
Update Time:2025-04-21
Propanedioic acid, imino-, diethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Propanedioic acid, imino-, diethyl ester
- 54454-60-3
- Bisathoxycarbonylmethylen-imin
- 1,3-Diethyl 2-iminopropanedioate
- SCHEMBL9397896
- DTXSID001303203
-
- MDL： MFCD28405677
- Inchi： 1S/C7H11NO4/c1-3-11-6(9)5(8)7(10)12-4-2/h8H,3-4H2,1-2H3
- InChI Key： CGADJDRKEGMSMJ-UHFFFAOYSA-N
- SMILES： O(C(C(C(=O)OCC)=N)=O)CC
Computed Properties
- Exact Mass: 173.06883
- Monoisotopic Mass: 173.06880783g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 12
- Rotatable Bond Count: 6
- Complexity: 180
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.1
- Topological Polar Surface Area: 76.4?2
Experimental Properties
- PSA: 76.45
Propanedioic acid, imino-, diethyl ester Related Literature
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Philipp Traber,Stephan Kupfer,Stefanie Gr?fe,Isabelle Baussanne,Martine Demeunynck,Jean-Marie Mouesca,Serge Gambarelli,Vincent Artero,Murielle Chavarot-Kerlidou Chem. Sci., 2018,9, 4152-4159
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Jing Chen,Yu Shao,Danzhen Li J. Mater. Chem. A, 2017,5, 937-941
-
Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
-
J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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