Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
- Iupac Name：ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
- CAS No.: 2199-51-1
- Molecular Weight：167.208
- Modify Date.: 2022-03-18 02:11
- Introduction: ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate is used in the preparation of blue pyrrole dyes. It is also used as an intermediate in the synt hesis of receptor tyrosine kinase (RTK) inhibitors and their metabolites. Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylateSupplier
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1. Names and Identifiers
- 1.1 Name
- Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
- 1.2 Synonyms
1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl ester 1H-Pyrrole-3-carboxylic acid,2,4-dimethyl-,ethyl ester 2,4-Dimethyl-1H-pyrrole-3-carboxylic acid 2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester 2,4-dimethylpyrrole-3-carboxylic acid ethyl ester Ethyl 2,4-dimethylpyrrole-3-carboxylate ethyl ester ethyl2,4-dimethyl-lH-pyrrole-3-carboxylate F9995-0105 MFCD01365811
- 1.3 CAS No.
- 2199-51-1
- 1.4 CID
- 137481
- 1.5 EINECS(EC#)
- 606-885-5
- 1.6 Molecular Formula
- C9H13NO2 (isomer)
- 1.7 Inchi
- InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h5,10H,4H2,1-3H3
- 1.8 InChkey
- QWSFDUPEOPMXCV-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCOC(=O)C1=C(NC=C1C)C
- 1.10 Isomers Smiles
- CCOC(=O)C1=C(NC=C1C)C
2. Properties
- 3.1 Density
- 1.08
- 3.1 Melting point
- 122-123°C
- 3.1 Boiling point
- 291 °C at 760 mmHg
- 3.1 Refractive index
- 1.516
- 3.1 Flash Point
- 129.8 °C
- 3.1 Vapour pressure
- 0.002mmHg at 25°C
- 3.1 Precise Quality
- 167.09500
- 3.1 PSA
- 42.09000
- 3.1 logP
- 1.80820
- 3.1 Λmax
- 258nm(EtOH)(lit.)
- 3.2 Appearance
- Red crystal
- 3.3 Chemical Properties
- White to light brown crystalline
- 3.4 Color/Form
- Light-red to Brown Solid
- 3.5 pKa
- 16.44±0.50(Predicted)
3. Use and Manufacturing
- 4.1 Usage
- ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate is used in the preparation of blue pyrrole dyes. It is also used as an intermediate in the synt hesis of receptor tyrosine kinase (RTK) inhibitors and their metabolites. Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylateSupplier
4. Safety and Handling
- 5.1 Hazard Codes
- Xi
- 5.1 Risk Statements
- R36/37/38
- 5.1 Safety Statements
- 26-36/37/39
- 5.1 Safety
-
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
Hazard Note of Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate (CAS NO.2199-51-1): Irritant
- 5.2 Specification
-
Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate (CAS NO.2199-51-1), its Synonyms are 2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester ; 1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl ester ; Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl ester ; Ethyl 2,4-dimethylpyrrole-3-carboxylate 98% ; 2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl .
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
7. Synthesis Route
2199-51-1Total: 1 Synthesis Route
9. Computational chemical data
- Molecular Weight: 167.208g/mol
- Molecular Formula: C9H13NO2
- Compound Is Canonicalized: True
- XLogP3-AA: 1.7
- Exact Mass: 167.094628657
- Monoisotopic Mass: 167.094628657
- Complexity: 170
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 42.1
- 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
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