Cas no 61959-37-3 (4-Pyrimidineacetonitrile, alpha-formyl- (9CI))
61959-37-3 structure
Product Name:4-Pyrimidineacetonitrile, alpha-formyl- (9CI)
CAS No:61959-37-3
MF:C7H5N3O
MW:147.134100675583
CID:1021421
PubChem ID:21495104
Update Time:2025-04-20
4-Pyrimidineacetonitrile, alpha-formyl- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 4-Pyrimidineacetonitrile, alpha-formyl- (9CI)
- 3-oxo-2-(pyrimidin-4-yl)propanenitrile
- 3-oxo-2-pyrimidin-4-ylpropanenitrile
- SCHEMBL2966587
- 61959-37-3
- DA-23269
-
- Inchi： 1S/C7H5N3O/c8-3-6(4-11)7-1-2-9-5-10-7/h1-2,4-6H
- InChI Key： QLYRBYOOLRYWAC-UHFFFAOYSA-N
- SMILES： O=CC(C#N)C1C=CN=CN=1
Computed Properties
- Exact Mass: 147.043261791g/mol
- Monoisotopic Mass: 147.043261791g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 183
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -0.4
- Topological Polar Surface Area: 66.6?2
4-Pyrimidineacetonitrile, alpha-formyl- (9CI) Related Literature
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
-
Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
61959-37-3 (4-Pyrimidineacetonitrile, alpha-formyl- (9CI)) Related Products
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