Cas no 218590-80-8 (1,4-Benzenedicarboxylicacid,2-amino-,4-ethylester(9CI))
218590-80-8 structure
Product Name:1,4-Benzenedicarboxylicacid,2-amino-,4-ethylester(9CI)
CAS No:218590-80-8
MF:C10H11NO4
MW:209.198642969131
CID:243504
Update Time:2023-03-30
1,4-Benzenedicarboxylicacid,2-amino-,4-ethylester(9CI) Chemical and Physical Properties
Names and Identifiers
-
- 1,4-Benzenedicarboxylicacid, 2-amino-, 4-ethyl ester
- 1,4-Benzenedicarboxylicacid,2-amino-,4-ethylester(9CI)
- 1,4-Benzenedicarboxylic acid, 2-amino-, 4-ethyl ester
-
- Inchi： 1S/C10H11NO4/c1-2-15-10(14)6-3-4-7(9(12)13)8(11)5-6/h3-5H,2,11H2,1H3,(H,12,13)
- InChI Key： SFZQEJVKXCILSW-UHFFFAOYSA-N
- SMILES： C1(C(O)=O)=CC=C(C(OCC)=O)C=C1N
Computed Properties
- Exact Mass: 209.069
- Monoisotopic Mass: 209.069
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 254
- 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: 2.3
- Topological Polar Surface Area: 89.6A^2
1,4-Benzenedicarboxylicacid,2-amino-,4-ethylester(9CI) Related Literature
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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