Basic information
- CAS
221381-89-1- Standard SMILES
COC(=O)c1ccc(N2CCCC2=O)cc1- InChIKey
DKZFCNDOGOKHQH-UHFFFAOYSA-N- Molecular formula
- C12H13NO3
- Average molar mass
- 219.24 g/mol
- Monoisotopic mass
- 219.08954328
Names & identifiers
- Preferred name
- Methyl 4-(2-oxopyrrolidin-1-yl)benzoate
- IUPAC
- methyl 4-(2-oxopyrrolidin-1-yl)benzoate
- English name
- benzoic acid, 4-(2-oxo-1-pyrrolidinyl)-, methyl ester
- Molecular formula
- C12H13NO3
- Molecular weight
- 219.24
Names & synonyms
methyl 4-(2-oxopyrrolidin-1-yl)benzoate221381-89-1DTXSID40353906RefChem:355353DTXCID50304969MFCD00584781Benzoic acid, 4-(2-oxo-1-pyrrolidinyl)-, methyl esterSCHEMBL70006CBDivE_0159644-(2-Oxo-pyrrolidin-1-yl)-benzoic acid methyl esterDKZFCNDOGOKHQH-UHFFFAOYSA-NHMS1578H21
Show more names
ST5449463ZINC00218245BAS 003583684-(2-oxo-1-pyrrolidinyl)benzoic acid methyl ester4-(2-ketopyrrolidin-1-yl)benzoic acid methyl ester
ALBB-013515AKOS000668691methyl 4-(2-pyrrolidon-1-yl)benzoatemethyl4-(2-oxopyrrolidin-1-yl)benzoateLS-04210DB-1210161-(4-methoxycarbonylphenyl)pyrrolidin-2-oneCS-0206130
Database identifiers
- CAS
221381-89-1- PubChem CID
- 757827
- DTXSID
DTXSID40353906- Nikkaji
- J1.590.600F
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 282
Physicochemical properties
- Melting point
- 118 · 118-120 °C(Solv: chloroform (67-66-3); ethyl ether (60-29-7))
- Boiling point
- 447.6 · 447.6±28.0 °C(Predicted)
- Density
- 1.229 · 1.229±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -2.06 · -2.06±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- HazardClass
- IRRITANT
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers9 total
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
郑州为易化工产品有限公司0371-88888888 qq272369594;2159423853qq · [email protected]
杭州博洛科生物科技有限公司13757158499; 13757158499 · [email protected]
上海弘敏医药科技有限公司13651987816 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
北京海特乐思克科技有限公司15210893940; 15116916250 · [email protected]
Related reactions
7 records
Compound notes
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