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Home > Other Heterocycles > 137696-81-2
137696-81-2 | 1-Azabicyclo[2.2.2]oct-2-ene, 3-(5-pyrimidinyl)-
CAS No: 137696-81-2 Catalog No: AG006Z40 MDL No:
Product Description
Catalog Number:
AG006Z40
Chemical Name:
1-Azabicyclo[2.2.2]oct-2-ene, 3-(5-pyrimidinyl)-
CAS Number:
137696-81-2
Molecular Formula:
C11H13N3
Molecular Weight:
187.2410
IUPAC Name:
3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene
InChI:
InChI=1S/C11H13N3/c1-3-14-4-2-9(1)11(7-14)10-5-12-8-13-6-10/h5-9H,1-4H2
InChI Key:
XGAQURNJDQGJTL-UHFFFAOYSA-N
SMILES:
C1CN2CCC1C(=C2)c1cncnc1
Properties
Complexity:
235
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.111g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
187.246g/mol
Monoisotopic Mass:
187.111g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
29A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| 3D QSAR analyses-guided rational design of novel ligands for the (alpha4)2(beta2)3 nicotinic acetylcholine receptor. | Journal of medicinal chemistry 20030522 |
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