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68922-17-8 molecular structure
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3-methyl-1-[(3-methylpiperidin-1-yl)methyl]piperidine

ChemBase ID: 137167
Molecular Formular: C13H26N2
Molecular Mass: 210.35894
Monoisotopic Mass: 210.20959884
SMILES and InChIs

SMILES:
CC1CCCN(C1)CN1CCCC(C1)C
Canonical SMILES:
CC1CCCN(C1)CN1CCCC(C1)C
InChI:
InChI=1S/C13H26N2/c1-12-5-3-7-14(9-12)11-15-8-4-6-13(2)10-15/h12-13H,3-11H2,1-2H3
InChIKey:
KLFHRQOZJWCFOI-UHFFFAOYSA-N

Cite this record

CBID:137167 http://www.chembase.cn/molecule-137167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-[(3-methylpiperidin-1-yl)methyl]piperidine
IUPAC Traditional name
3-methyl-1-[(3-methylpiperidin-1-yl)methyl]piperidine
Synonyms
1,1′-Methylenebis(3-methylpiperidine)
1,1′-亚甲基双(3-甲基哌啶)
CAS Number
68922-17-8
EC Number
272-988-3
MDL Number
MFCD00006518
PubChem SID
162231432
PubChem CID
111445

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
192252 external link Add to cart Please log in.
Data Source Data ID
PubChem 111445 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.26526463  LogD (pH = 7.4) 1.7358248 
Log P 2.7495928  Molar Refractivity 66.0439 cm3
Polarizability 26.303617 Å3 Polar Surface Area 6.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
160 °C/50 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.887 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4734(lit.) 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
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C13H26N2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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