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Home > Other Heterocycles > 1193-65-3

1193-65-3

1193-65-3 | 1-Azabicyclo[2.2.2]octan-3-one, hydrochloride (1:1)

CAS No: 1193-65-3 Catalog No: AG000IK0 MDL No:MFCD00137391

Product Description

Catalog Number:
AG000IK0
Chemical Name:
1-Azabicyclo[2.2.2]octan-3-one, hydrochloride (1:1)
CAS Number:
1193-65-3
Molecular Formula:
C7H12ClNO
Molecular Weight:
161.6293
MDL Number:
MFCD00137391
IUPAC Name:
1-azabicyclo[2.2.2]octan-3-one;hydrochloride
InChI:
InChI=1S/C7H11NO.ClH/c9-7-5-8-3-1-6(7)2-4-8;/h6H,1-5H2;1H
InChI Key:
RFDPHKHXPMDJJD-UHFFFAOYSA-N
SMILES:
O=C1CN2CCC1CC2.Cl
EC Number:
214-776-5
NSC Number:
91498

Properties

Complexity:
136  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
161.061g/mol
Formal Charge:
0
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
161.629g/mol
Monoisotopic Mass:
161.061g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
20.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

Literature

Title Journal
Discovering selective agonists of endothelial target for acetylcholine (ETA) via diversity-guided pharmacophore simplification and simulation. Bioorganic & medicinal chemistry letters 20040621

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