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10045-25-7 molecular structure
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1,4,7,10-tetraazacyclododecane tetrahydrochloride

ChemBase ID: 7030
Molecular Formular: C8H24Cl4N4
Molecular Mass: 318.11496
Monoisotopic Mass: 316.07550751
SMILES and InChIs

SMILES:
Cl.Cl.Cl.Cl.C1CNCCNCCNCCN1
Canonical SMILES:
N1CCNCCNCCNCC1.Cl.Cl.Cl.Cl
InChI:
InChI=1S/C8H20N4.4ClH/c1-2-10-5-6-12-8-7-11-4-3-9-1;;;;/h9-12H,1-8H2;4*1H
InChIKey:
SBWLCGZEBQGYRP-UHFFFAOYSA-N

Cite this record

CBID:7030 http://www.chembase.cn/molecule-7030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4,7,10-tetraazacyclododecane tetrahydrochloride
IUPAC Traditional name
cyclen tetrahydrochloride
Synonyms
Tetraaza-12-crown-4 tetrahydrochloride
1,4,7,10-Tetraazacyclododecane tetrahydrochloride
Cyclen tetrahydrochloride
Cyclen tetrahydrochloride
1,4,7,10-Tetraazacyclododecane tetrahydrochloride
1,4,7,10-四氮环十二烷 四盐酸盐
轮环藤宁四盐酸盐
1,4,7,10-四氮杂环十二烷 四盐酸盐
轮环藤宁 四盐酸盐
1,4,7,10-四氮环十二烷四盐酸盐
CAS Number
10045-25-7
1045-25-7
MDL Number
MFCD00068484
Beilstein Number
3561965
PubChem SID
24867136
24888764
160970337
PubChem CID
11652630

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -8.282568  LogD (pH = 7.4) -5.984462 
Log P -1.4576137  Molar Refractivity 50.8976 cm3
Polarizability 20.854433 Å3 Polar Surface Area 48.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>290°C expand Show data source
>293 °C (dec.)(lit.) expand Show data source
297-300 °C expand Show data source
305°C(dec) expand Show data source
Storage Warning
Hygroscopic expand Show data source
IRRITANT-HARMFUL, MOISTURE SENSITIVE expand Show data source
RTECS
XA5253000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22-50/53 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36 expand Show data source
36-60-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H400-H410-H302 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280F-P273-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (N) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H20N4 · 4HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 86735 external link
Packaging
1 g in glass bottle
Sigma Aldrich - 433349 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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