ethyl 5-(3-ethoxy-3-oxopropanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
Basic information
- CAS
963-69-9- Standard SMILES
CCOC(=O)CC(=O)c1[nH]c(C)c(C(=O)OCC)c1C- InChIKey
DIQGPRUTKMOZHE-UHFFFAOYSA-N- Molecular formula
- C14H19NO5
- Average molar mass
- 281.3 g/mol
- Monoisotopic mass
- 281.12632271
Names & identifiers
- Preferred name
- ethyl 5-(3-ethoxy-3-oxopropanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
- IUPAC
- ethyl 5-(3-ethoxy-3-oxopropanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
- English name
- 5-(2-ETHOXYCARBONYL-ACETYL)-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID ETHYL ESTER
- Molecular formula
- C14H19NO5
- Molecular weight
- 281.3
Names & synonyms
963-69-9ethyl 5-(3-ethoxy-3-oxopropanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylateDTXSID70293109RefChem:344151DTXCID402442495-(2-Ethoxycarbonyl-acetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl esterNSC87232CBMicro_023586Oprea1_652549MLS001006078CHEMBL1566510HMS2721F05
Show more names
ethyl 5-(3-ethoxy-3-oxo-propanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate5-(ethoxycarbonyl-acetyl)-2,4-dimethyl-pyrrole-3-carboxylic acid ethyl ester1H-Pyrrole-2-propanoic acid, 4-(ethoxycarbonyl)-3,5-dimethyl-β-oxo-, ethyl ester5-(3-ethoxy-3-keto-propanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
AAA96369CCG-10834NSC-87232AKOS001060547SB63688SMR000349169BIM-0023632.P001CS-0219437
Database identifiers
- CAS
963-69-9- PubChem CID
- 258378
- DTXSID
DTXSID70293109- ChEMBL
CHEMBL1566510
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 85.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 382
Experimental & physicochemical properties
Solubility14.3 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 140.5 · 140.5-142.0 °C
- Boiling point
- 437 · 437.0±45.0 °C(Predicted)
- Density
- 1.175 · 1.175±0.06 g/cm3(Predicted)
- pka
- 10.24 · 10.24±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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