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CAS 17106-13-7
PharmaCompass
  • Chemistry
CAS 17106-13-7
Also known as: 2,4-dimethylpyrrole-3-carboxylic acid, 2,4-dimethyl-1h-pyrrole-3-carboxylic acid, 2,4-dimethylpyrrole-3-carboxylicacid, 1h-pyrrole-3-carboxylic acid, 2,4-dimethyl-, Ak-32529, 2,4-dimethyl-1h-pyrrole-3-carboxylicacid
Molecular Formula
C7H9NO2
Molecular Weight
139.154  g/mol
InChI Key
XBPJVSRTTKVMEN-UHFFFAOYSA-N

1 2D Structure

CAS 17106-13-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,4-dimethyl-1H-pyrrole-3-carboxylic acid
2.1.2 InChI
InChI=1S/C7H9NO2/c1-4-3-8-5(2)6(4)7(9)10/h3,8H,1-2H3,(H,9,10)
2.1.3 InChI Key
XBPJVSRTTKVMEN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CNC(=C1C(=O)O)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 2,4-dimethylpyrrole-3-carboxylic Acid

2. 2,4-dimethyl-1h-pyrrole-3-carboxylic Acid

3. 2,4-dimethylpyrrole-3-carboxylicacid

4. 1h-pyrrole-3-carboxylic Acid, 2,4-dimethyl-

5. Ak-32529

6. 2,4-dimethyl-1h-pyrrole-3-carboxylicacid

7. Pubchem23983

8. Ac1mi6ta

9. Ksc174e4n

10. Schembl1082810

11. Ctk0h4246

12. Dtxsid90388521

13. Molport-001-780-935

14. Xbpjvsrttkvmen-uhfffaoysa-n

15. 8795aa

16. Anw-61730

17. Fch869722

18. Mfcd09750426

19. Zinc15121070

20. Akos006328575

21. Cd-1807

22. Cs-w007083

23. Rp20530

24. Aj-67234

25. En000959

26. He030615

27. Kb-17655

28. Sc-83528

29. Ax8067133

30. Db-011936

31. Tc-070408

32. Ft-0648436

33. St24038677

34. K-5275

35. I14-8866

36. 2,4-dimethyl-1h-pyrrole-3-carboxylic Acid, Aldrichcpr

2.3 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 139.154 g/mol
Molecular Formula C7H9NO2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass139.063 g/mol
Monoisotopic Mass139.063 g/mol
Topological Polar Surface Area53.1 A^2
Heavy Atom Count10
Formal Charge0
Complexity147
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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