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132747-20-7 molecular structure
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2,5-diazabicyclo[2.2.1]heptane-2,5-diium dibromide

ChemBase ID: 302656
Molecular Formular: C5H12Br2N2
Molecular Mass: 259.97018
Monoisotopic Mass: 257.93672239
SMILES and InChIs

SMILES:
C1C2C[NH2+]C1C[NH2+]2.[Br-].[Br-]
Canonical SMILES:
[NH2+]1CC2CC1C[NH2+]2.[Br-].[Br-]
InChI:
InChI=1S/C5H10N2.2BrH/c1-4-2-6-5(1)3-7-4;;/h4-7H,1-3H2;2*1H
InChIKey:
ISYQWKOXKGJREA-UHFFFAOYSA-N

Cite this record

CBID:302656 http://www.chembase.cn/molecule-302656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-diazabicyclo[2.2.1]heptane-2,5-diium dibromide
IUPAC Traditional name
2,5-diazabicyclo[2.2.1]heptane-2,5-diium dibromide
Synonyms
(1S,2S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide
(1S,2S)-2,5-二氮双环[2.2.1]庚烷二氢溴酸盐
CAS Number
132747-20-7
MDL Number
MFCD08272741
Beilstein Number
4258260

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.121985  LogD (pH = 7.4) -3.230615 
Log P -0.7208379  Molar Refractivity 50.5154 cm3
Polarizability 11.408504 Å3 Polar Surface Area 33.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 290°C dec. expand Show data source
Optical Rotation
+22 (c=1 in water) expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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