89793-12-4

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

CHEMISTRY

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Chemistry

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Also known as: 89793-12-4, 2-chloro-pyrimidine-5-carboxylic acid ethyl ester, Ethyl 2-chloro-pyrimidine-5-carboxylate, Mfcd09863164, Ethyl2-chloropyrimidine-5-carboxylate, Ethyl 2-chlorpyrimidine-5-carboxylate

Molecular Formula

C₇H₇ClN₂O₂

Molecular Weight

186.59 g/mol

InChI Key

IEMKQRSOAOPKRJ-UHFFFAOYSA-N

1 2D Structure

89793-12-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-chloropyrimidine-5-carboxylate

2.1.2 InChI

InChI=1S/C7H7ClN2O2/c1-2-12-6(11)5-3-9-7(8)10-4-5/h3-4H,2H2,1H3

2.1.3 InChI Key

IEMKQRSOAOPKRJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=CN=C(N=C1)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 89793-12-4

2. 2-chloro-pyrimidine-5-carboxylic Acid Ethyl Ester

3. Ethyl 2-chloro-pyrimidine-5-carboxylate

4. Mfcd09863164

5. Ethyl2-chloropyrimidine-5-carboxylate

6. Ethyl 2-chlorpyrimidine-5-carboxylate

7. Ethyl-2-chloropyrimidine-5-carboxylate

8. 5-pyrimidinecarboxylic Acid, 2-chloro-, Ethyl Ester

9. 2-chloropyrimidine-5-carboxylic Acid Ethyl Ester

10. Schembl829286

11. Dtxsid50440699

12. Iemkqrsoaopkrj-uhfffaoysa-n

13. Bcp15035

14. Akos006283037

15. Ab53770

16. As-5140

17. Cs-w003995

18. Hy-w003995

19. Ac-28079

20. Ethyl 2-chloranylpyrimidine-5-carboxylate

21. Sy019435

22. Am20120297

23. Bb 0260974

24. E1250

25. Ft-0650141

26. En300-73574

27. 2-chloro-5-pyrimidinecarboxylic Acid Ethyl Ester

28. A843313

29. J-520738

30. Z1160999475

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₇H₇ClN₂O₂
Molecular Weight	186.59 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	52.1
Heavy Atom Count	12
Formal Charge	0
Complexity	158
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1