CAS 58954-23-7

1 2D Structure

CAS 58954-23-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-propyl-1H-imidazole-4,5-dicarboxylic acid

2.1.2 InChI

InChI=1S/C8H10N2O4/c1-2-3-4-9-5(7(11)12)6(10-4)8(13)14/h2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)

2.1.3 InChI Key

BGPZYJSOTDBJMV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 58954-23-7

2. 2-propyl-1h-imidazole-4,5-dicarboxy Acid

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

4. Schembl651

5. Oprea1_081265

6. Dtxsid20437036

7. 2-propyl-4,5-imidazoledicarboxylate

8. Mfcd02069629

9. Zinc21299679

10. Akos006346540

11. Ac-4275

12. 2-propyl-4,5-imidazoledicarboxylic Acid

13. Ts-00322

14. Cs-0453919

15. Eu-0041506

16. Ft-0657372

17. C16037

18. 954p237

19. A832087

20. Sr-01000461877

21. Sr-01000461877-1

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₀N₂O₄
Molecular Weight	198.18 g/mol
XLogP3	1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	198.06405680 g/mol
Monoisotopic Mass	198.06405680 g/mol
Topological Polar Surface Area	103 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	244
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

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