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141-94-6 molecular structure
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1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine

ChemBase ID: 91971
Molecular Formular: C21H45N3
Molecular Mass: 339.6021
Monoisotopic Mass: 339.36134846
SMILES and InChIs

SMILES:
N1(CN(CC(C1)(C)N)CC(CCCC)CC)CC(CCCC)CC
Canonical SMILES:
CCCCC(CN1CN(CC(CCCC)CC)CC(C1)(C)N)CC
InChI:
InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3
InChIKey:
DTOUUUZOYKYHEP-UHFFFAOYSA-N

Cite this record

CBID:91971 http://www.chembase.cn/molecule-91971.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine
IUPAC Traditional name
oraldene
Synonyms
5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5-methylpyrimidine, mix of diastereomers
Hexetidine, mixture of stereoisomers
NSC 17764
5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5-methylpyrimidine
HEXETIDINE
海克替啶,立体异构体混合物
5-氨基-1,3-二(2-乙基己基)-5-甲基六氢嘧啶
六丁啶,立体异构体的混合物
CAS Number
141-94-6
EC Number
205-513-5
MDL Number
MFCD00010428
Beilstein Number
161071
Merck Index
144703
PubChem SID
162078669
24855691
PubChem CID
3607

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0085523  LogD (pH = 7.4) 4.0044155 
Log P 5.7359056  Molar Refractivity 107.4023 cm3
Polarizability 43.3371 Å3 Polar Surface Area 32.5 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
160 °C/0.4 mmHg(lit.) expand Show data source
160°C/0.4mm expand Show data source
Flash Point
158 °F expand Show data source
70 °C expand Show data source
70°C(158°F) expand Show data source
Density
0.889 expand Show data source
0.889 g/mL at 25 °C(lit.) expand Show data source
0.89 g/ml expand Show data source
Refractive Index
1.4645 expand Show data source
n20/D 1.4649(lit.) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
36/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H227 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C21H45N3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157369 external link
1 ml = approx. 0.89 g
Sigma Aldrich - 259187 external link
Packaging
1, 10 g in glass bottle
Application
Involved in studies:
• To identify pure liquid salt forms of aspirin1
• Of alkyl based selective displacers for protein purification via ion exchange chromatography2
• Of the in vivo application of models for testing drugs against nonreplicating Mycobacterium tuberculosis 3
• Nutrient-sensitized screening for drugs that shift the energy metabolism from mitochondrial respiration to glycolysis4
• Inhibition of angiogensis5
• Screening antimalarial drugs6
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 259187.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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