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

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

Iupac Name:5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CAS No.:253870-02-9
Molecular Weight:167.16
1. Names and Identifiers
1.1 Name
5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
1.2 Synonyms

1H-Pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl- 1H-PYRROLE-3-CARBOXYLIC ACID,5-FORMYL-2,4-DIMETHYL 2,4-dimethyl-5-formylpyrrole-3-carboxylic acid 3,5-dimethyl-2-formyl-1h-pyrrole-4-carboxylic acid 3,5-dimethyl-2-formylindole-4-carboxylic acid 3,5-DIMETHYL-2-FORMYLPYRROLE-4-CARBOXYLIC ACID 5-formyl-2,4-dimethyI-1H-pyrrole-3-carboxylic acid 5-ForMyl-2,4-diMethyl-1H- 5-formyl-2,4-dimethyl-1h-pyrrole-3-carboxy acid 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylicacid 5-Formyl-2,4-dimethyl-3-pyrrolecarboxylic Acid 5-formyl-2,4-dimethyl-lH-pyrrole-3-carboxylicacid 5-Formyl-2,4-dimethyl-pyrrol-3-carbonsaeure 5-formyl-2,4-dimethyl-pyrrole-3-carboxylic acid 5-Formyl-2,4-dimethylpyrrole-3-carboxylic acid MFCD06202342 Sunitinib interMediate

1.3 CAS No.
253870-02-9
1.4 CID
11073792
1.5 EINECS(EC#)
607-716-8
1.6 Molecular Formula
C8H9NO3 (isomer)
1.7 Inchi
InChI=1S/C8H9NO3/c1-4-6(3-10)9-5(2)7(4)8(11)12/h3,9H,1-2H3,(H,11,12)
1.8 InChkey
YCIHQDVIAISDPS-UHFFFAOYSA-N
1.9 Canonical Smiles
CC1=C(NC(=C1C(=O)O)C)C=O
1.10 Isomers Smiles
CC1=C(NC(=C1C(=O)O)C)C=O
2. Properties
3.1 Density
1.343
3.1 Melting point
283°C(lit.)
3.1 Boiling point
374.9 oC at 760 mmHg
3.1 Refractive index
1.625
3.1 Flash Point
180.5 oC
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
167.05800
3.1 PSA
70.16000
3.1 logP
1.14220
3.1 Appearance
Yellow crystal powder
3.2 Color/Form
Pale-yellow to Yellow-brown Solid
3.3 pKa
5.56±0.50(Predicted)
3.4 Water Solubility
Slightly soluble in water.
3.5 StorageTemp
Keep in dark place,Sealed in dry,Room Temperature
3. Use and Manufacturing
4.1 Storage
Ambient temperatures.
4. Safety and Handling
5.1 Hazard Codes
Xi
5.1 Safety

Hazard Codes of 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CAS NO.253870-02-9):?IrritantXi

5.2 Specification

?5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CAS NO.253870-02-9), its Synonyms are 3,5-Dimethyl-2-formylpyrrole-4-carboxylic acid ; 5-Formyl-2,4-dimethylpyrrole-3-carboxylic acid ; 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxy acid ; 5-Formyl-2,4-dimethyl-1h-pyrrole-3-carboxylic acid 98% . It is yellow crystal powder.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Usage
5-Formyl-2,4-dimethylpyrrole-3-carboxylic acid employed as a important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.
8.1 Description
5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is an important organic intermediate to synthetize substituted pyrrole products.
8.2 Uses
5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic Acid is useful for the synthesis of 5-Bromo-7-azaindolin-2-one derivatives which possesses in vitro activity against selected cancer cell lines.
8.3 Uses
5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is a yellow crystalline substance, mainly used as pharmaceutical intermediates.
9. Computational chemical data
  • Molecular Weight:167.16g/mol
  • Molecular Formula:C8H9NO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.8
  • Exact Mass:167.058243149
  • Monoisotopic Mass:167.058243149
  • Complexity:205
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:70.2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
10. Question & Answer
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