Cas no 62327-95-1 (5-Pyrimidinecarboxylic acid, 4-acetyl-1,2-dihydro-2-thioxo-, ethyl ester)
62327-95-1 structure
Product Name:5-Pyrimidinecarboxylic acid, 4-acetyl-1,2-dihydro-2-thioxo-, ethyl ester
CAS No:62327-95-1
MF:C9H10N2O3S
MW:226.252300739288
CID:449186
PubChem ID:12322468
Update Time:2025-04-19
5-Pyrimidinecarboxylic acid, 4-acetyl-1,2-dihydro-2-thioxo-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 5-Pyrimidinecarboxylic acid, 4-acetyl-1,2-dihydro-2-thioxo-, ethyl ester
- ethyl 6-acetyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
- DTXSID00488824
- 62327-95-1
- Ethyl 6-acetyl-2-sulfanylidene-1,2-dihydropyrimidine-5-carboxylate
- Ethyl 6-acetyl-2-thioxo-1,2-dihydropyrimidine-5-carboxylate
-
- Inchi： 1S/C9H10N2O3S/c1-3-14-8(13)6-4-10-9(15)11-7(6)5(2)12/h4H,3H2,1-2H3,(H,10,11,15)
- InChI Key： VCNFDVGSILNOKJ-UHFFFAOYSA-N
- SMILES： S=C1N=CC(C(=O)OCC)=C(C(C)=O)N1
Computed Properties
- Exact Mass: 226.0413
- Monoisotopic Mass: 226.04121336g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 385
- 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: 0.2
- Topological Polar Surface Area: 99.8?2
Experimental Properties
- PSA: 67.76
5-Pyrimidinecarboxylic acid, 4-acetyl-1,2-dihydro-2-thioxo-, ethyl ester Related Literature
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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