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15116-68-4 molecular structure
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3-hydroxypyrrolidin-2-one

ChemBase ID: 69096
Molecular Formular: C4H7NO2
Molecular Mass: 101.10388
Monoisotopic Mass: 101.04767847
SMILES and InChIs

SMILES:
N1C(=O)C(CC1)O
Canonical SMILES:
O=C1NCCC1O
InChI:
InChI=1S/C4H7NO2/c6-3-1-2-5-4(3)7/h3,6H,1-2H2,(H,5,7)
InChIKey:
FRKGSNOMLIYPSH-UHFFFAOYSA-N

Cite this record

CBID:69096 http://www.chembase.cn/molecule-69096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxypyrrolidin-2-one
IUPAC Traditional name
3-hydroxypyrrolidin-2-one
Synonyms
3-Hydroxy-2-pyrrolidinone
3-Hydroxy-2-pyrrolidinone
3-Hydroxy-2-oxopyrrolidine
3-Hydroxypyrrolidin-2-one
CAS Number
15116-68-4
15166-68-4
MDL Number
MFCD09751256
PubChem SID
162034825
PubChem CID
10240772

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.054711  H Acceptors
H Donor LogD (pH = 5.5) -1.5234692 
LogD (pH = 7.4) -1.5234702  Log P -1.5234692 
Molar Refractivity 23.7065 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
102-107 °C expand Show data source
102-107°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
26-36-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H319 expand Show data source
H302-H319 expand Show data source
GHS Precautionary statements
P280-P301+P310-P305+P351+P338-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C4H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 735612 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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