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168986-49-0 molecular structure
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methyl 2-(piperidin-4-yl)acetate

ChemBase ID: 37171
Molecular Formular: C8H15NO2
Molecular Mass: 157.2102
Monoisotopic Mass: 157.11027873
SMILES and InChIs

SMILES:
C(=O)(CC1CCNCC1)OC
Canonical SMILES:
COC(=O)CC1CCNCC1
InChI:
InChI=1S/C8H15NO2/c1-11-8(10)6-7-2-4-9-5-3-7/h7,9H,2-6H2,1H3
InChIKey:
VOUIHMBRJVKANW-UHFFFAOYSA-N

Cite this record

CBID:37171 http://www.chembase.cn/molecule-37171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(piperidin-4-yl)acetate
IUPAC Traditional name
methyl 2-(piperidin-4-yl)acetate
Synonyms
Piperidin-4-yl-acetic acid methyl ester
methyl 2-(piperidin-4-yl)acetate
Methyl piperidin-4-ylacetate
CAS Number
168986-49-0
MDL Number
MFCD04115353
PubChem SID
161000478
PubChem CID
1515259

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1515259 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.016832  LogD (pH = 7.4) -2.5597517 
Log P 0.21472771  Molar Refractivity 42.4195 cm3
Polarizability 17.03371 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.413 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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