CAS 253870-02-9

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3 End Use APIs
16 Related Intermediates

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Also known as: 253870-02-9, 5-formyl-2,4-dimethylpyrrole-3-carboxylic acid, 1h-pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-, 2,4-dimethyl-5-formylpyrrole-3-carboxylic acid, 3,5-dimethyl-2-formylpyrrole-4-carboxylic acid, Mfcd06202342

Molecular Formula

C₈H₉NO₃

Molecular Weight

167.16 g/mol

InChI Key

YCIHQDVIAISDPS-UHFFFAOYSA-N

1 2D Structure

CAS 253870-02-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

2.1.2 InChI

InChI=1S/C8H9NO3/c1-4-6(3-10)9-5(2)7(4)8(11)12/h3,9H,1-2H3,(H,11,12)

2.1.3 InChI Key

YCIHQDVIAISDPS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(NC(=C1C(=O)O)C)C=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 253870-02-9

2. 5-formyl-2,4-dimethylpyrrole-3-carboxylic Acid

3. 1h-pyrrole-3-carboxylic Acid, 5-formyl-2,4-dimethyl-

4. 2,4-dimethyl-5-formylpyrrole-3-carboxylic Acid

5. 3,5-dimethyl-2-formylpyrrole-4-carboxylic Acid

6. Mfcd06202342

7. 3,5-dimethyl-2-formyl-1h-pyrrole-4-carboxylic Acid

8. 3,5-dimethyl-2-formylindole-4-carboxylic Acid

9. 5-formyl-2,4-dimethyl-1h-pyrrole-3-carboxylicacid

10. L-(+)-tartaricacid

11. Schembl394139

12. 5-formyl-2,4-dimethyl-1h-pyrrole-3- Carboxylic Acid

13. Dtxsid10454191

14. Act01686

15. Bcp00875

16. Zinc3880861

17. Akos005145723

18. Ac-1744

19. Cs-w003265

20. Pb23434

21. Sy017130

22. Db-008265

23. A5126

24. Am20090638

25. F0939

26. Ft-0602120

27. 5-formyl-2,4-dimethyl-1h-pyrrole-3-carboxylic

28. 5-formyl-2,4-dimethyl-3-pyrrolecarboxylic Acid

29. 3y-0054

30. 5-formyl-2,4-dimethyl-1h-pyrrole-3-formic Acid

31. 870f029

32. Q-101343

33. 2,4-dimethyl-5-formyl-1h-pyrrole-3-carboxylic Acid 97%

34. 5-formyl-2,4-dimethyl-1h-pyrrole-3-carboxylic Acid, Aldrichcpr

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₉NO₃
Molecular Weight	167.16 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	167.058243149 g/mol
Monoisotopic Mass	167.058243149 g/mol
Topological Polar Surface Area	70.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	205
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