CAS 5122-82-7 | 1-(Adamantan-1-yl)-2-bromoethanone | CAS Number 5122-82-7

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5122-82-7 | 1-(Adamantan-1-yl)-2-bromoethanone

CAS No: 5122-82-7 Catalog No: AG003DX1 MDL No:MFCD00074740

Product Description

Catalog Number:

AG003DX1

Chemical Name:

1-(Adamantan-1-yl)-2-bromoethanone

CAS Number:

5122-82-7

Molecular Formula:

C12H17BrO

Molecular Weight:

257.1668

MDL Number:

MFCD00074740

IUPAC Name:

1-(1-adamantyl)-2-bromoethanone

InChI:

InChI=1S/C12H17BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2

InChI Key:

KWCDIRFSULAMOC-UHFFFAOYSA-N

SMILES:

BrCC(=O)C12CC3CC(C2)CC(C1)C3

EC Number:

225-860-6

Properties

Complexity:

230

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

256.046g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

257.171g/mol

Monoisotopic Mass:

256.046g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

17.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.3

Literature

Title	Journal
Adamantyl ethanone pyridyl derivatives: potent and selective inhibitors of human 11β-hydroxysteroid dehydrogenase type 1.	ChemMedChem 20110905
Discovery of adamantyl heterocyclic ketones as potent 11β-hydroxysteroid dehydrogenase type 1 inhibitors.	ChemMedChem 20110801