Cas no 77168-88-8 (2-Pyrazinecarboxylicacid, 4,5-dihydro-6-methyl-5-oxo-, 1-oxide)
77168-88-8 structure
Product Name:2-Pyrazinecarboxylicacid, 4,5-dihydro-6-methyl-5-oxo-, 1-oxide
CAS No:77168-88-8
MF:C6H6N2O4
MW:170.122841358185
CID:569996
PubChem ID:196004
Update Time:2025-04-19
2-Pyrazinecarboxylicacid, 4,5-dihydro-6-methyl-5-oxo-, 1-oxide Chemical and Physical Properties
Names and Identifiers
-
- 2-Pyrazinecarboxylicacid, 4,5-dihydro-6-methyl-5-oxo-, 1-oxide
- 4,5-dihydro-6-methyl-5-oxo-2-pyrazinecarboxylic acid 1-oxide
- 5-methyl-4-oxido-6-oxo-1H-pyrazin-4-ium-3-carboxylic acid
- 77168-88-8
- DTXSID70227929
- 4,5-Dhopzca-1
- Pyrazinecarboxylic acid, 4,5-dihydro-6-methyl-5-oxo-, 1-oxide
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- Inchi： 1S/C6H6N2O4/c1-3-5(9)7-2-4(6(10)11)8(3)12/h2H,1H3,(H,7,9)(H,10,11)
- InChI Key： HUHOTJLLTVPPTE-UHFFFAOYSA-N
- SMILES： [O-][N+]1C(C(=O)O)=CNC(C=1C)=O
Computed Properties
- Exact Mass: 170.03278
- Monoisotopic Mass: 170.03275668g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 316
- 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: -1.6
- Topological Polar Surface Area: 95.2?2
Experimental Properties
- PSA: 92.47
2-Pyrazinecarboxylicacid, 4,5-dihydro-6-methyl-5-oxo-, 1-oxide Related Literature
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Daniel Messmer,Stefan Salentinig,Jakob Heier Nanoscale, 2019,11, 6929-6938
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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