CAS 83693-76-9 | 3,8-DIAZABICYCLO[4.2.0]OCTANE | CAS Number 83693-76-9

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83693-76-9 | 3,8-DIAZABICYCLO[4.2.0]OCTANE

CAS No: 83693-76-9 Catalog No: AG01C774 MDL No:MFCD13176167

Product Description

Catalog Number:

AG01C774

Chemical Name:

3,8-DIAZABICYCLO[4.2.0]OCTANE

CAS Number:

83693-76-9

Molecular Formula:

C6H12N2

Molecular Weight:

112.1729

MDL Number:

MFCD13176167

IUPAC Name:

3,8-diazabicyclo[4.2.0]octane

InChI:

InChI=1S/C6H12N2/c1-2-7-4-6-5(1)3-8-6/h5-8H,1-4H2

InChI Key:

CPGFQLIXICGYSN-UHFFFAOYSA-N

SMILES:

C1NCC2C(C1)CN2

Properties

Complexity:

92.5

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

112.1g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

112.176g/mol

Monoisotopic Mass:

112.1g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

24.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-0.4

Literature

Title	Journal
3D-QSAR and QSSR studies of 3,8-diazabicyclo[4.2.0]octane derivatives as neuronal nicotinic acetylcholine receptors by comparative molecular field analysis (CoMFA).	Bioorganic & medicinal chemistry letters 20090101
Synthesis and structure-activity relationships of 3,8-diazabicyclo[4.2.0]octane ligands, potent nicotinic acetylcholine receptor agonists.	Journal of medicinal chemistry 20061228