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Isoshinanolone

CAT: 0013-GTR19260228-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19260228-01Size:25 mg
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Description
Isoshinanolone shows excellent toxicity with LC (50) values of 1.26 microg/mL. trans-Isoshinanolone shows cytotoxicity against MDA-MB-231 breast cancer cells.
CAS Number
39626-91-0
Purity
>98% (HPLC)
Molecular Formula
C11H12O3
Molecular Weight
192.21
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Isoshinanolone

Isoshinanolone is a member of tetralins.

CAS Number39626-91-0
PubChem CID443777
IUPAC Name(3R,4R)-4,8-dihydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one
Molecular FormulaC11H12O3
Molecular Weight192.21
XLogP1.5
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity239
SMILES
C[C@@H]1CC(=O)C2=C([C@@H]1O)C=CC=C2O
InChI
InChI=1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1
InChIKey
YUPNHTWYVBHLMG-KSBSHMNSSA-N
Chemical Structure
2D Structure
2D structure of Isoshinanolone
CAS: 39626-91-0
CID: 443777
Formula: C11H12O3
MW: 192.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.21
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass192.078644241
Monoisotopic Mass192.078644241
Topological Polar Surface Area57.5 Ų
Heavy Atom Count14
Formal Charge0
Complexity239
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
M39124Isoshinanolone

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