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33601-77-3 molecular structure
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3-chloro-1-azabicyclo[2.2.2]octane hydrochloride

ChemBase ID: 144943
Molecular Formular: C7H13Cl2N
Molecular Mass: 182.09082
Monoisotopic Mass: 181.04250478
SMILES and InChIs

SMILES:
C1CN2CCC1C(C2)Cl.Cl
Canonical SMILES:
ClC1CN2CCC1CC2.Cl
InChI:
InChI=1S/C7H12ClN.ClH/c8-7-5-9-3-1-6(7)2-4-9;/h6-7H,1-5H2;1H
InChIKey:
OOMINTVSHDCDRK-UHFFFAOYSA-N

Cite this record

CBID:144943 http://www.chembase.cn/molecule-144943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-1-azabicyclo[2.2.2]octane hydrochloride
IUPAC Traditional name
3-chloro-1-azabicyclo[2.2.2]octane hydrochloride
Synonyms
3-Chloroquinuclidine hydrochloride
3-氯奎宁环 盐酸盐
CAS Number
33601-77-3
EC Number
251-586-1
MDL Number
MFCD00012728
PubChem SID
162239155
24847656
PubChem CID
3084576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
125210 external link Add to cart Please log in.
Data Source Data ID
PubChem 3084576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2326648  LogD (pH = 7.4) -1.2063943 
Log P 1.2116638  Molar Refractivity 39.2826 cm3
Polarizability 15.512643 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
236-239 °C(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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C7H12ClN · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 125210 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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