Cas no 30805-28-8 (1,3,5-Triazine-2,4,6(1H,3H,5H)-trione,1-ethyl-)
30805-28-8 structure
Product Name:1,3,5-Triazine-2,4,6(1H,3H,5H)-trione,1-ethyl-
CAS No:30805-28-8
MF:C5H7N3O3
MW:157.127380609512
CID:316976
Update Time:2024-01-28
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione,1-ethyl- Chemical and Physical Properties
Names and Identifiers
-
- 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione,1-ethyl-
- 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1-ethyl-
-
- Inchi： 1S/C5H7N3O3/c1-2-8-4(10)6-3(9)7-5(8)11/h2H2,1H3,(H2,6,7,9,10,11)
- InChI Key： YEVTUGALQOMHLK-UHFFFAOYSA-N
- SMILES： N1(CC)C(=O)NC(=O)NC1=O
Computed Properties
- Exact Mass: 157.04881
- Monoisotopic Mass: 157.049
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 205
- 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: 78.5A^2
Experimental Properties
- Density: 1.347
- Melting Point: 230-231 °C
- Refractive Index: 1.491
- PSA: 78.51
- pka: 6.51±0.20(Predicted)
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione,1-ethyl- Related Literature
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Jonas Kind,Lukas Kaltschnee,Martin Leyendecker,Christina M. Thiele Chem. Commun., 2016,52, 12506-12509
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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