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68108-18-9 molecular structure
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(4S)-4-hydroxypyrrolidin-2-one

ChemBase ID: 68902
Molecular Formular: C4H7NO2
Molecular Mass: 101.10388
Monoisotopic Mass: 101.04767847
SMILES and InChIs

SMILES:
N1C(=O)C[C@@H](C1)O
Canonical SMILES:
O[C@H]1CC(=O)NC1
InChI:
InChI=1S/C4H7NO2/c6-3-1-4(7)5-2-3/h3,6H,1-2H2,(H,5,7)/t3-/m0/s1
InChIKey:
IOGISYQVOGVIEU-VKHMYHEASA-N

Cite this record

CBID:68902 http://www.chembase.cn/molecule-68902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-hydroxypyrrolidin-2-one
IUPAC Traditional name
(4S)-4-hydroxypyrrolidin-2-one
Synonyms
(S)-β-Hydroxy-γ-butyrolactam
(S)-(-)-4-Hydroxy-2-pyrrolidinone
(4S)-(-)-4-Hydroxy-2-oxopyrrolidine
(4S)-(-)-beta-Hydroxy-gamma-butyrolactam
(4S)-(-)-4-Hydroxypyrrolidin-2-one
(S)-4-Hydroxy-2-pyrrolidinone
(4S)-4-Hydroxy-2-pyrrolidinone
(S)-(-)-4-Hydroxy-2-pyrrolidinone
(S)-4-Hydroxy-2-pyrrolidone
(S)-(-)-4-Hydroxy-2-pyrrolidinone
(S)-4-Hydroxypyrrolidine-2-one
(S)-(-)-β-Hydroxy-γ-butyrolactam
(S)-4-Hydroxy-2-pyrrolidone
(S)-β-羟基-γ-丁内酰胺
(S)-(-)-4-羟基-2-吡咯烷酮
(S)-(-)-β-羟基-γ-丁内酰胺
(S)-4-羟基-2-吡咯酮
CAS Number
68108-18-9
MDL Number
MFCD00273370
Beilstein Number
1524192
PubChem SID
24871604
24887015
162034632
PubChem CID
155084

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.054872  H Acceptors
H Donor LogD (pH = 5.5) -1.4986055 
LogD (pH = 7.4) -1.4986055  Log P -1.4986055 
Molar Refractivity 23.4654 cm3 Polarizability 9.2818985 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156-159 °C(lit.) expand Show data source
156-159°C expand Show data source
156-160 °C expand Show data source
Optical Rotation
[α]20/D -41±3°, c = 1% in ethanol expand Show data source
[α]23/D -43°, c = 1 in ethanol expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
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
22-41 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (sum of enantiomers, GC) expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 479179 external link
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - H953075 external link
The (S)-enantiomer intermediate in the preparation of Oxiracetam

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kondepudi, D., et al.: Science, 250 975 (1990), Di Silvestro, G., et al.: J. Pharm. Sci., 82, 758 (1993),
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PATENTS

PATENTS

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INTERNET

INTERNET

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