Basic information
- CAS
5336-50-5- Standard SMILES
CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O- InChIKey
FQMSSTZJKSWSMP-UHFFFAOYSA-N- Molecular formula
- C14H15NO4
- Average molar mass
- 261.27 g/mol
- Monoisotopic mass
- 261.10010796
Overview
4,5-dioxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid ethyl ester is an oxoproline.
Names & identifiers
- Preferred name
- Ethyl 1-benzyl-4,5-dioxopyrrolidine-3-carboxylate
- IUPAC
- ethyl 1-benzyl-4,5-dioxopyrrolidine-3-carboxylate
- English name
- ethyl 1-benzyl-4,5-dioxopyrrolidine-3-carboxylate
- Molecular formula
- C14H15NO4
- Molecular weight
- 261.27
Names & synonyms
ethyl 1-benzyl-4,5-dioxopyrrolidine-3-carboxylate5336-50-5MFCD000982191-Benzyl-4,5-dioxo-pyrrolidine-3-carboxylic acid ethyl esterMLS002637507Ethyl 1-benzyl-4,5-dioxo-pyrrolidine-3-carboxylateethyl 4,5-dioxo-1-benzylazolidine-3-carboxylateNSC334SCHEMBL1832087CHEMBL1892416CHEBI:91978DTXSID10277004
Show more names
3-Pyrrolidinecarboxylicacid, 4,5-dioxo-1-(phenylmethyl)-, ethyl ester
NSC-334FQMSSTZJKSWSMP-UHFFFAOYSA-N1-BENZYL-4, ETHYL ESTERHMS3094F19BDBM50009832CS1056SBB079333AKOS005265245
Database identifiers
- CAS
5336-50-5- PubChem CID
- 219271
- DTXSID
DTXSID10277004- ChEMBL
CHEMBL1892416- ChEBI
CHEBI:91978
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 63.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 374
Physicochemical properties
- Melting point
- 133 · 133-134 °C
- Boiling point
- 394.5 · 394.5±52.0 °C(Predicted)
- Density
- 1.273 · 1.273±0.06 g/cm3(Predicted)
- pka
- 7.98 · 7.98±0.20(Predicted)
- form
- solid
- color
- White
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 318 · H318-H335-H302+H312+H332-H315
- Precautionary statements
- 280 · P280-P301+P312-P362+P364
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933998090
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- Hazard statements
- H318-H335-H302+H312+H332-H315
- Precautionary statements
- P280-P301+P312-P362+P364
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers9 total
宁波苯康基石医药科技有限公司15990591583
武汉峰耀同辉化学制品有限公司027-87466205 15377579727 · [email protected]
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
上海书亚医药科技有限公司400-685-9117 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466105 15377573527 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
Hefei Hirisun Pharmatech Co., Ltd+8615056975894 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
Additional notes
DefinitionChEBI: 4,5-dioxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid ethyl ester is an oxoproline.
Related reactions
1 records
Compound notes
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