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214078-92-9 molecular structure
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1,8-dimethyl-1,4,8,11-tetraazacyclotetradecane

ChemBase ID: 144676
Molecular Formular: C12H28N4
Molecular Mass: 228.37752
Monoisotopic Mass: 228.23139692
SMILES and InChIs

SMILES:
CN1CCCNCCN(CCCNCC1)C
Canonical SMILES:
CN1CCNCCCN(CCNCCC1)C
InChI:
InChI=1S/C12H28N4/c1-15-9-3-5-14-8-12-16(2)10-4-6-13-7-11-15/h13-14H,3-12H2,1-2H3
InChIKey:
BNLDMZVBFXARKJ-UHFFFAOYSA-N

Cite this record

CBID:144676 http://www.chembase.cn/molecule-144676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,8-dimethyl-1,4,8,11-tetraazacyclotetradecane
IUPAC Traditional name
1,8-dimethyl-1,4,8,11-tetraazacyclotetradecane
Synonyms
1,8-Dimethylcyclam
1,8-Dimethyl-1,4,8,11-tetraazacyclotetradecane
1,8-二甲基-1,4,8,11-四氮杂环十四烷
CAS Number
214078-92-9
MDL Number
MFCD03427012
PubChem SID
24874539
162238888
PubChem CID
4659299

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
526169 external link Add to cart Please log in.
Data Source Data ID
PubChem 4659299 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -7.7156186  LogD (pH = 7.4) -5.202468 
Log P -0.5715983  Molar Refractivity 71.2178 cm3
Polarizability 28.237612 Å3 Polar Surface Area 30.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
98-99 °C(lit.) expand Show data source
Flash Point
194 °F expand Show data source
90 °C expand Show data source
Density
0.944 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4940(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Empirical Formula (Hill Notation)
C12H28N4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 526169 external link
Packaging
5 g in glass bottle
Application
Reactant for:
• Ferromagnetic coupling of copper(II) and nickel(II) complexes1
• Preparation of cyclam bridged dinuclear platinum(II) complex as an antitumor agent2
• Preparation of dimethylcyclam based fluoroionophore having Hg2+- and Cd2+-selective signaling behaviors3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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