Cas no 106987-58-0 (4-Pyrimidinecarboxylicacid, 2-(cyanoamino)-1,6-dihydro-6-oxo-, ethyl ester)
106987-58-0 structure
Product Name:4-Pyrimidinecarboxylicacid, 2-(cyanoamino)-1,6-dihydro-6-oxo-, ethyl ester
CAS No:106987-58-0
MF:C8H8N4O3
MW:208.174120903015
CID:127418
PubChem ID:136274632
Update Time:2025-04-18
4-Pyrimidinecarboxylicacid, 2-(cyanoamino)-1,6-dihydro-6-oxo-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 4-Pyrimidinecarboxylicacid, 2-(cyanoamino)-1,6-dihydro-6-oxo-, ethyl ester
- ethyl 2-(cyanoamino)-4-oxo-1H-pyrimidine-6-carboxylate
- 4-Pyrimidinecarboxylicacid,2-(cyanoamino)-1,6-dihydro-6-oxo-,ethylester
- 4-pyrimidinecarboxylic acid,2-(cyanoamino)-1,6-dihydro-6-oxo-,ethyl ester
- 106987-58-0
- ETHYL 2-(CYANOAMINO)-6-OXO-1H-PYRIMIDINE-4-CARBOXYLATE
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- Inchi： 1S/C8H8N4O3/c1-2-15-7(14)5-3-6(13)12-8(11-5)10-4-9/h3H,2H2,1H3,(H2,10,11,12,13)
- InChI Key： QRLRKTYITXMUGC-UHFFFAOYSA-N
- SMILES： O(C(C1=CC(NC(NC#N)=N1)=O)=O)CC
Computed Properties
- Exact Mass: 208.05964013g/mol
- Monoisotopic Mass: 208.05964013g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 401
- 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: -0.4
- Topological Polar Surface Area: 104?2
Experimental Properties
- PSA: 111.36000
- LogP: -0.32622
4-Pyrimidinecarboxylicacid, 2-(cyanoamino)-1,6-dihydro-6-oxo-, ethyl ester Related Literature
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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