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Adapalene

CAT: 0127-BUP16096-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP16096-02Size:50 mg
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CAS Number
106685-40-9
Synonyms
CD271
Purity
=98%
Smiles
COC1=CC=C(C=C1C12CC3CC(CC(C3)C1)C2)C1=CC2=CC=C(C=C2C=C1)C(O)=O

Chemical Information

Adapalene

Adapalene is a naphthoic acid that is CD437 in which the phenolic hydroxy group has been converted to its methyl ether. It has a role as a non-steroidal anti-inflammatory drug, a dermatologic drug and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a monocarboxylic acid, a naphthoic acid and a member of adamantanes. It is functionally related to a CD437.

CAS Number106685-40-9
PubChem CID60164
IUPAC Name6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
Molecular FormulaC28H28O3
Molecular Weight412.5
XLogP7.7
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity644
SMILES
COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)
InChIKey
LZCDAPDGXCYOEH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Adapalene
CAS: 106685-40-9
CID: 60164
Formula: C28H28O3
MW: 412.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.5
XLogP37.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass412.20384475
Monoisotopic Mass412.20384475
Topological Polar Surface Area46.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity644
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
HY-B0091-01Adapalene

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