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7149-65-7 molecular structure
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ethyl (2S)-5-oxopyrrolidine-2-carboxylate

ChemBase ID: 145719
Molecular Formular: C7H11NO3
Molecular Mass: 157.16714
Monoisotopic Mass: 157.07389322
SMILES and InChIs

SMILES:
CCOC(=O)[C@@H]1CCC(=O)N1
Canonical SMILES:
CCOC(=O)[C@@H]1CCC(=O)N1
InChI:
InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKey:
QYJOOVQLTTVTJY-YFKPBYRVSA-N

Cite this record

CBID:145719 http://www.chembase.cn/molecule-145719.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2S)-5-oxopyrrolidine-2-carboxylate
IUPAC Traditional name
ethyl (2S)-5-oxopyrrolidine-2-carboxylate
Synonyms
(S)-Ethyl 5-oxopyrrolidine-2-carboxylate
5-Oxo-L-proline Ethyl Ester
Ethyl (2S)-5-Oxopyrrolidine-2-carboxylate
Ethyl (S)-(+)-2-pyrrolidone-5-carboxylate
NSC 166529
NSC 72279
(S)-(+)-5-Ethylcarboxyl-2-pyrrolidinone
(S)-5-Oxoproline ethyl ester
L-Pyroglutamic acid ethyl ester
Ethyl (S)-(+)-2-pyrrolidone-5-carboxylate
L-Pyroglutamic acid ethyl ester
(S)-5-氧脯氨酸乙酯
L-焦谷氨酸乙酯
(S)-(+)-2-吡咯烷酮-5-羧酸乙酯
L-焦谷氨酸乙酯
CAS Number
7149-65-7
EC Number
230-480-9
MDL Number
MFCD00064497
Beilstein Number
82621
PubChem SID
162239922
24858624
24888090
PubChem CID
2724446

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724446 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.105785  H Acceptors
H Donor LogD (pH = 5.5) -0.38696864 
LogD (pH = 7.4) -0.38704345  Log P -0.3869677 
Molar Refractivity 37.6055 cm3 Polarizability 14.95568 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
47-51 °C(lit.) expand Show data source
54-56 °C expand Show data source
Boiling Point
176 °C/12 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Optical Rotation
[α]19/D +3.3°, c = 10 in ethanol expand Show data source
[α]20/D +3.5±0.5°, c = 10% in ethanol expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.5% (sum of enantiomers, HPLC) expand Show data source
98% expand Show data source
Grade
puriss. expand Show data source
Optical Purity
enantiomeric ratio: ≥99:1 (GC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H11NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 307777 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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