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912771-29-0 molecular structure
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2-(piperidin-3-yl)azepane

ChemBase ID: 296121
Molecular Formular: C11H22N2
Molecular Mass: 182.30578
Monoisotopic Mass: 182.17829871
SMILES and InChIs

SMILES:
C1CCC(NCC1)C1CCCNC1
Canonical SMILES:
C1CCNC(CC1)C1CCCNC1
InChI:
InChI=1S/C11H22N2/c1-2-6-11(13-8-3-1)10-5-4-7-12-9-10/h10-13H,1-9H2
InChIKey:
NILYFVLXUNTUTG-UHFFFAOYSA-N

Cite this record

CBID:296121 http://www.chembase.cn/molecule-296121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(piperidin-3-yl)azepane
IUPAC Traditional name
2-(piperidin-3-yl)azepane
Synonyms
2-(3-Piperidinyl)hexamethyleneimine
2-(3-Piperidinyl)hexahydroazepine
2-(3-Piperidinyl)azepane
2-(3-哌啶基)氮杂环庚烷, tech
CAS Number
912771-29-0
MDL Number
MFCD08277605
PubChem SID
180681652
PubChem CID
16740519

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 16740519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.862839  LogD (pH = 7.4) -3.1337755 
Log P 1.307739  Molar Refractivity 55.9822 cm3
Polarizability 22.610828 Å3 Polar Surface Area 24.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN2735 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
tech. 90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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