Cas no 62328-12-5 (5-Pyrimidinecarboxylic acid, 4-acetyl-1,2-dihydro-2-thioxo-)
62328-12-5 structure
Product Name:5-Pyrimidinecarboxylic acid, 4-acetyl-1,2-dihydro-2-thioxo-
CAS No:62328-12-5
MF:C7H6N2O3S
MW:198.199140071869
CID:449170
PubChem ID:12312058
Update Time:2025-04-19
5-Pyrimidinecarboxylic acid, 4-acetyl-1,2-dihydro-2-thioxo- Chemical and Physical Properties
Names and Identifiers
-
- 5-Pyrimidinecarboxylic acid, 4-acetyl-1,2-dihydro-2-thioxo-
- 6-acetyl-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
- DTXSID50487347
- 62328-12-5
- 4-Acetyl-2-thioxo-1,2-dihydropyrimidine-5-carboxylic acid
- CTK2C2243
-
- Inchi： 1S/C7H6N2O3S/c1-3(10)5-4(6(11)12)2-8-7(13)9-5/h2H,1H3,(H,11,12)(H,8,9,13)
- InChI Key： MVEOBMHIKFNRDF-UHFFFAOYSA-N
- SMILES： S=C1N=CC(C(=O)O)=C(C(C)=O)N1
Computed Properties
- Exact Mass: 198.00998
- Monoisotopic Mass: 198.00991323g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 357
- 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: -0.5
- Topological Polar Surface Area: 111?2
Experimental Properties
- PSA: 78.76
5-Pyrimidinecarboxylic acid, 4-acetyl-1,2-dihydro-2-thioxo- Related Literature
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
-
Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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