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927802-38-8 molecular structure
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1-(2-methoxyethyl)-1,4-diazepane

ChemBase ID: 101679
Molecular Formular: C8H18N2O
Molecular Mass: 158.24132
Monoisotopic Mass: 158.14191321
SMILES and InChIs

SMILES:
N1(CCCNCC1)CCOC
Canonical SMILES:
COCCN1CCNCCC1
InChI:
InChI=1S/C8H18N2O/c1-11-8-7-10-5-2-3-9-4-6-10/h9H,2-8H2,1H3
InChIKey:
PDGPTNXEAQRUMD-UHFFFAOYSA-N

Cite this record

CBID:101679 http://www.chembase.cn/molecule-101679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxyethyl)-1,4-diazepane
IUPAC Traditional name
1-(2-methoxyethyl)-1,4-diazepane
Synonyms
1-(2-Methoxyethyl)-1,4-diazepane
1-(2-Methoxyethyl)-1,4-diazepane
1-(2-Methoxyethyl)homopiperazine
1-(2-甲氧乙基)高哌嗪
CAS Number
927802-38-8
MDL Number
MFCD09054770
PubChem SID
162088234
PubChem CID
19019833

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19019833 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.2988315  LogD (pH = 7.4) -3.1889863 
Log P -0.33277467  Molar Refractivity 46.6524 cm3
Polarizability 18.481222 Å3 Polar Surface Area 24.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.036 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
P280-P303+P361+P353-P305+P351+P338-P310 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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