Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate
Basic information
- CAS
2386-26-7- Standard SMILES
CCOC(=O)c1[nH]c(C)c(C(C)=O)c1C- InChIKey
ALRDOFWBPAZOCW-UHFFFAOYSA-N- Molecular formula
- C11H15NO3
- Average molar mass
- 209.24 g/mol
- Monoisotopic mass
- 209.10519334
Names & identifiers
- Preferred name
- Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate
- IUPAC
- ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
- English name
- 3-Acetyl-2,4-dimethyl-5-carbethoxypyrrole
- Molecular formula
- C11H15NO3
- Molecular weight
- 209.24
Names & synonyms
2386-26-7ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate1H-Pyrrole-2-carboxylic acid, 4-acetyl-3,5-dimethyl-, ethyl esterMVH7P0EOA6NSC 10765AI3-18675PYRROLE-2-CARBOXYLIC ACID, 4-ACETYL-3,5-DIMETHYL-, ETHYL ESTER4-Acetyl-3,5-dimethyl-pyrrole-2-carboxylic acid ethyl esterNSC-10765Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylateDTXSID50178566RefChem:596535
Show more names
ETHYL 3-ACETYL-2,4-DIMETHYL-5-PYRROLECARBOXYLATE3-Acetyl-2,4-dimethyl-5-(ethoxycarbonyl)-1H-pyrrole3-ACETYL-2,4-DIMETHYL-5-(ETHOXYCARBONYL)PYRROLE, 98%ethyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylateethyl 4-ethanoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate4-acetyl-3,5-dimethyl-pyrrole-2-carboxylicaciethylester4-acetyl-3,5-dimethyl-pyrrole-2-carboxylicacidethylester
DTXCID10101057640-502-23-Acetyl-2,4-dimethyl-5-carbethoxypyrroleMFCD00022373ethyl 4-acetyl-3,5-dimethylpyrrole-2-carboxylate2,4-DIMETHYL-3-ACETYL-5-CARBETHOXYPYRROLE4-Acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl esterNSC10765
Database identifiers
- CAS
2386-26-7- PubChem CID
- 16947
- DTXSID
DTXSID50178566- UNII
- MVH7P0EOA6
- EC Number
- 640-502-2
- Nikkaji
- J87.067F
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 59.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 265
Physicochemical properties
- Melting point
- 143 °C · 143 °C
- Boiling point
- 348.6 °C · 348.6°C (rough estimate)
- Density
- 1.1547 · 1.1547 (rough estimate)
- refractive index
- 1.508 · 1.5080 (estimate)
- RTECS
- 9370900 · UX9370900
- pka
- 14.65 · 14.65±0.50(Predicted)
- Water Solubility
- Slightly soluble in water.
- CAS DataBase Reference
- 2386 · 2386-26-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 P0EOA6 · MVH7P0EOA6
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H317
- Precautionary statements
- 280 · P280
- Risk Statements
- 20 · 20/21/22
- Safety Statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933998090
- Toxicity
- mouse,LD50,intraperitoneal,1gm/kg (1000mg/kg),BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNSBEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),Journal of Medicinal Chemistry. Vol. 11, Pg. 1251, 1968.
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H302-H317
- Precautionary statements
- P280
Chemistry & industry
Applications
UsesIt is utilized as pharmaceutical intermediate.
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
1 records
Compound notes
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