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1193-65-3 molecular structure
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1-azabicyclo[2.2.2]octan-3-one hydrochloride

ChemBase ID: 130993
Molecular Formular: C7H12ClNO
Molecular Mass: 161.62928
Monoisotopic Mass: 161.06074169
SMILES and InChIs

SMILES:
C1[C@H]2C(=O)CN(C1)CC2.Cl
Canonical SMILES:
O=C1CN2CC[C@H]1CC2.Cl
InChI:
InChI=1S/C7H11NO.ClH/c9-7-5-8-3-1-6(7)2-4-8;/h6H,1-5H2;1H
InChIKey:
RFDPHKHXPMDJJD-UHFFFAOYSA-N

Cite this record

CBID:130993 http://www.chembase.cn/molecule-130993.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-azabicyclo[2.2.2]octan-3-one hydrochloride
IUPAC Traditional name
1-azabicyclo[2.2.2]octan-3-one hydrochloride
Synonyms
3-Quinuclidone hydrochloride
1-Azabicyclo[2.2.2]octan-3-one hydrochloride
1-氮杂双环[2.2.2]辛烷-3-酮 盐酸盐
3-奎宁环酮 盐酸盐
CAS Number
1193-65-3
EC Number
214-776-5
MDL Number
MFCD00137391
Beilstein Number
3695039
PubChem SID
24899327
162225271
PubChem CID
102019

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 102019 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.31944  H Acceptors
H Donor LogD (pH = 5.5) -1.5237542 
LogD (pH = 7.4) 0.031283014  Log P 0.29423466 
Molar Refractivity 35.362 cm3 Polarizability 13.764601 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.1 g/mL, clear expand Show data source
Melting Point
>300 °C (dec.)(lit.) 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (AT) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C7H11NO · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - Q1905 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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