Cas no 255894-67-8 (Ethanedioic acid,1-ethyl 2-(3-pyridinyl) ester)
255894-67-8 structure
Product Name:Ethanedioic acid,1-ethyl 2-(3-pyridinyl) ester
CAS No:255894-67-8
MF:C9H9NO4
MW:195.172062635422
CID:246844
PubChem ID:45116224
Update Time:2025-04-19
Ethanedioic acid,1-ethyl 2-(3-pyridinyl) ester Chemical and Physical Properties
Names and Identifiers
-
- Ethanedioic acid,1-ethyl 2-(3-pyridinyl) ester
- Ethanedioicacid, ethyl 3-pyridinyl ester (9CI)
- 1-O-ethyl 2-O-pyridin-3-yl oxalate
- 255894-67-8
- DTXSID70668419
- Ethyl pyridin-3-yl ethanedioate
-
- Inchi： 1S/C9H9NO4/c1-2-13-8(11)9(12)14-7-4-3-5-10-6-7/h3-6H,2H2,1H3
- InChI Key： RFECQVWLUIKOAN-UHFFFAOYSA-N
- SMILES： O(C(C(=O)OC1C=NC=CC=1)=O)CC
Computed Properties
- Exact Mass: 195.05317
- Monoisotopic Mass: 195.053
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 5
- Complexity: 217
- 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
- Topological Polar Surface Area: 65.5A^2
- XLogP3: 1.3
Experimental Properties
- PSA: 65.49
Ethanedioic acid,1-ethyl 2-(3-pyridinyl) ester Related Literature
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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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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Xu Jie,Deng Xu,Weili Wei RSC Adv., 2019,9, 29149-29153
255894-67-8 (Ethanedioic acid,1-ethyl 2-(3-pyridinyl) ester) Related Products
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