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162254610 molecular structure
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(3S)-(3-2H)-1-azabicyclo[2.2.2]octan-3-amine

ChemBase ID: 160475
Molecular Formular: C7H14N2
Molecular Mass: 126.19946
Monoisotopic Mass: 126.11569846
SMILES and InChIs

SMILES:
C1CC2[C@@H](CN1CC2)N
Canonical SMILES:
N[C@@H]1CN2CCC1CC2
InChI:
InChI=1S/C7H14N2/c8-7-5-9-3-1-6(7)2-4-9/h6-7H,1-5,8H2/t7-/m1/s1
InChIKey:
REUAXQZIRFXQML-SSDOTTSWSA-N

Cite this record

CBID:160475 http://www.chembase.cn/molecule-160475.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-(3-2H)-1-azabicyclo[2.2.2]octan-3-amine
IUPAC Traditional name
(3S)-(3-2H)-1-azabicyclo[2.2.2]octan-3-amine
Synonyms
(3S)-1-Azabicyclo[2.2.2]octan-3-amine-D1 Hydrochloride
(3S)-3-Amino-1-azabicyclo[2.2.2]octane-D1 Dihydrochloride
(3S)-Aminoquinuclidine-D1 Dihydrochloride
PubChem SID
162254610
PubChem CID
71313350

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A629192 external link Add to cart
PubChem 71313350 external link
Data Source Data ID Price
TRC
A629192 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) -5.365421 
LogD (pH = 7.4) -3.3024318  Log P -0.24980986 
Molar Refractivity 37.8891 cm3 Polarizability 15.227027 Å3
Polar Surface Area 29.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A629192 external link
An intermediate in the preparation of labelled Palonosetron.

REFERENCES

REFERENCES

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  • • Cappelli, A., et al.: Bioorg. Med. Chem., 10, 779 (2002)
  • • Dressen, D., et al.: J. Med. Chem., 50, 5161 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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