CAS 144689-94-1

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Chemistry

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Also known as: 144689-94-1, Diethyl 2-propylimidazole-4,5-dicarboxylate, 2-propyl-1h-imidazole-4,5-dicarboxylic acid diethyl ester, 1h-imidazole-4,5-dicarboxylic acid, 2-propyl-, diethyl ester, 2-propyl-1h- imidazole-4,5-dicarboxy acid diethyl ester, 2-propylimidazoledicarboxylic acid diethyl ester

Molecular Formula

C₁₂H₁₈N₂O₄

Molecular Weight

254.28 g/mol

InChI Key

ZQPMIDPIXSMOAD-UHFFFAOYSA-N

1 2D Structure

CAS 144689-94-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate

2.1.2 InChI

InChI=1S/C12H18N2O4/c1-4-7-8-13-9(11(15)17-5-2)10(14-8)12(16)18-6-3/h4-7H2,1-3H3,(H,13,14)

2.1.3 InChI Key

ZQPMIDPIXSMOAD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC1=NC(=C(N1)C(=O)OCC)C(=O)OCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 144689-94-1

2. Diethyl 2-propylimidazole-4,5-dicarboxylate

3. 2-propyl-1h-imidazole-4,5-dicarboxylic Acid Diethyl Ester

4. 1h-imidazole-4,5-dicarboxylic Acid, 2-propyl-, Diethyl Ester

5. 2-propyl-1h- Imidazole-4,5-dicarboxy Acid Diethyl Ester

6. 2-propylimidazoledicarboxylic Acid Diethyl Ester

7. Mfcd08062365

8. Diethyl-2-propylimidazole-4,5-dicarboxylate

9. Schembl1275935

10. Dtxsid30437764

11. Albb-024381

12. Stk665514

13. Zinc12411415

14. Akos003406873

15. Ac-3502

16. Cs-w003461

17. Ks-5265

18. Sy012593

19. Db-042743

20. D3765

21. Ft-0602355

22. 689i941

23. J-007998

24. J-520004

25. 1h-imidazole-4,5-dicarboxylicacid,2-proply,diethylester

26. 1h-imidazole-4,5-dicarboxylic Acid,2-propyl,diethyl Ester

27. 1h-imidazole-4,5-dicarboxylic Acid, 2-propyl-, 4,5-diethyl Ester

28. 2-propyl-1h-imidazole-4, 5-dicarboxylic Acid Diethyl Ester

29. Carbonic Acid Compound With Diethyl Carbonate And 2-propyl-1h-imidazole (1:1:1)

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₈N₂O₄
Molecular Weight	254.28 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	254.12665706 g/mol
Monoisotopic Mass	254.12665706 g/mol
Topological Polar Surface Area	81.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	296
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