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64320-89-4 molecular structure
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4-(hydroxymethyl)pyrrolidin-2-one

ChemBase ID: 38180
Molecular Formular: C5H9NO2
Molecular Mass: 115.13046
Monoisotopic Mass: 115.06332853
SMILES and InChIs

SMILES:
C1(CC(=O)NC1)CO
Canonical SMILES:
OCC1CNC(=O)C1
InChI:
InChI=1S/C5H9NO2/c7-3-4-1-5(8)6-2-4/h4,7H,1-3H2,(H,6,8)
InChIKey:
KTOFYLXSANIPND-UHFFFAOYSA-N

Cite this record

CBID:38180 http://www.chembase.cn/molecule-38180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(hydroxymethyl)pyrrolidin-2-one
IUPAC Traditional name
4-(hydroxymethyl)pyrrolidin-2-one
Synonyms
4-(Hydroxymethyl)pyrrolidin-2-one
4-(Hydroxymethyl)-2-pyrrolidin-2-one
4-(Hydroxymethyl)-2-pyrrolidinone
CAS Number
64320-89-4
MDL Number
MFCD11845728
PubChem SID
161001487
PubChem CID
15256327

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15256327 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.430484  H Acceptors
H Donor LogD (pH = 5.5) -1.6097585 
LogD (pH = 7.4) -1.6097584  Log P -1.6097584 
Molar Refractivity 28.5594 cm3 Polarizability 11.098675 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)
Partition Coefficient
-1.254 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H948335 external link
Intermediate in the preparation of aminopiperidines and related compounds as MCH receptor modulators useful in the treatment of metabolic, feeding and sexual disorders in humans.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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