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AN7602

CAT: 0013-GTR19267432-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19267432-02Size:50 mg
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Description
AN7602 is a metabolite of the anti-inflammatory agent and PDE4 inhibitor Crisaborole, which can be used for research on mild to moderate atopic dermatitis (AD) .
CAS Number
2803552-55-6
Field of Research
Metabolism Research
Smiles
N#CC1=CC=C (OC2=CC=C (O) C (=C2) CO) C=C1
Molecular Formula
C14H11NO3
Molecular Weight
241.24
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-(4-Hydroxy-3-(hydroxymethyl)phenoxy)benzonitrile
CAS Number2803552-55-6
PubChem CID135391074
IUPAC Name4-[4-hydroxy-3-(hydroxymethyl)phenoxy]benzonitrile
Molecular FormulaC14H11NO3
Molecular Weight241.24
XLogP2.3
Topological Polar Surface Area73.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count18
Formal Charge0
Complexity303
SMILES
C1=CC(=CC=C1C#N)OC2=CC(=C(C=C2)O)CO
InChI
InChI=1S/C14H11NO3/c15-8-10-1-3-12(4-2-10)18-13-5-6-14(17)11(7-13)9-16/h1-7,16-17H,9H2
InChIKey
ZTJKVXTXDBZRNP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-Hydroxy-3-(hydroxymethyl)phenoxy)benzonitrile
CAS: 2803552-55-6
CID: 135391074
Formula: C14H11NO3
MW: 241.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight241.24
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass241.07389321
Monoisotopic Mass241.07389321
Topological Polar Surface Area73.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity303
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TYD-03074-01AN7602
CS-O-44805AN7602-d4 (Crisaborole Metabolite)

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