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):?
Xi
- 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
6. Synthesis Route
253870-02-9Total: 6 Synthesis Route
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Literatures:
Lv, Kai; Wang, Li-Li; Liu, Ming-Liang; Zhou, Xin-Bo; Fan, Shi-Yong; Liu, Hong-Ying; Zheng, Zhi-Bing; Li, Song
Bioorganic and Medicinal Chemistry Letters, 2011 , vol. 21, # 10 p. 3062 - 3065
Yield: ~94%
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Literatures:
Rastogi, Soumya; Marchal, Estelle; Uddin, Imam; Groves, Brandon; Colpitts, Julie; McFarland, Sherri A.; Davis, Jeffery T.; Thompson, Alison
Organic and Biomolecular Chemistry, 2013 , vol. 11, # 23 p. 3834 - 3845
Yield: ~94%
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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
-
5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is an important organic intermediate to synthetize substituted pyrrole products. The following example is about its application on the preparation of 3-(pyrrol-2-yl)methylene)-2-pyrrolones [1] (NH4)2SO4 (0.09 g, 0.67 mmol) was added into a stirred ...
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