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296-35-5 molecular structure
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1,4,7,10,13,16-hexaazacyclooctadecane

ChemBase ID: 152283
Molecular Formular: C12H30N6
Molecular Mass: 258.4068
Monoisotopic Mass: 258.25319499
SMILES and InChIs

SMILES:
C1CNCCNCCNCCNCCNCCN1
Canonical SMILES:
N1CCNCCNCCNCCNCCNCC1
InChI:
InChI=1S/C12H30N6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h13-18H,1-12H2
InChIKey:
RVJABZUDCPZPPM-UHFFFAOYSA-N

Cite this record

CBID:152283 http://www.chembase.cn/molecule-152283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4,7,10,13,16-hexaazacyclooctadecane
IUPAC Traditional name
1,4,7,10,13,16-hexaazacyclooctadecane
Synonyms
1,4,7,10,13,16-Hexaazacyclooctadecane
Hexacyclen
1,4,7,10,13,16-六氮杂环十八烷
六环烯
CAS Number
296-35-5
EC Number
206-042-8
MDL Number
MFCD00042750
Beilstein Number
1105038
PubChem SID
162246428
24874136
PubChem CID
41779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
52045 external link Add to cart Please log in.
Data Source Data ID
PubChem 41779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -12.480896  LogD (pH = 7.4) -8.84543 
Log P -2.1864204  Molar Refractivity 76.3464 cm3
Polarizability 31.281649 Å3 Polar Surface Area 72.18 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
147-152 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (NT) expand Show data source
Empirical Formula (Hill Notation)
C12H30N6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 52045 external link
Other Notes
Nitrogen analog of 18-crown-6 in which the secondary amines act as excellent electron donors to transition metal cations. Review1
Packaging
100 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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