Cas no 98197-85-4 (Isonicotinamide, 1,2,3,6-tetrahydro-2,6-dioxo- (6CI))
98197-85-4 structure
Product Name:Isonicotinamide, 1,2,3,6-tetrahydro-2,6-dioxo- (6CI)
CAS No:98197-85-4
MF:C6H6N2O3
MW:154.12344121933
CID:1002432
Update Time:2024-02-06
Isonicotinamide, 1,2,3,6-tetrahydro-2,6-dioxo- (6CI) Chemical and Physical Properties
Names and Identifiers
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- Isonicotinamide, 1,2,3,6-tetrahydro-2,6-dioxo- (6CI)
- 2,6-dioxo-3H-pyridine-4-carboxamide
- 4-Pyridinecarboxamide, 1,2,3,6-tetrahydro-2,6-dioxo-
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- Inchi： 1S/C6H6N2O3/c7-6(11)3-1-4(9)8-5(10)2-3/h1H,2H2,(H2,7,11)(H,8,9,10)
- InChI Key： SNECWGDBBYBXEH-UHFFFAOYSA-N
- SMILES： C1(=O)NC(=O)C=C(C(N)=O)C1
Computed Properties
- Exact Mass: 154.038
- Monoisotopic Mass: 154.038
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 267
- 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: 89.3A^2
Experimental Properties
- Density: 1.465±0.06 g/cm3(Predicted)
- Boiling Point: 488.3±45.0 °C(Predicted)
- pka: 8.77±0.40(Predicted)
Isonicotinamide, 1,2,3,6-tetrahydro-2,6-dioxo- (6CI) Related Literature
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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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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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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