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Roflumilast

CAT: 0957-S2131-04Size: 1 gDry Ice: YesHazardous: No
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CAT#:0957-S2131-04Size:1 g
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Description
Roflumilast is a selective inhibitor of PDE4 with IC50 of 0.2-4.3 nM in a cell-free assay.
CAS Number
162401-32-3
Synonyms
APTA 2217, B9302-107, BY 217, BYK 20869
Target
PDE
Activity
Metabolism
Molecular Formula
C17H14Cl2F2N2O3
Storage Conditions
2 years -80 in solvent

Chemical Information

Roflumilast

Roflumilast is a benzamide obtained by formal condensation of the carboxy group of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid with the amino group of 3,5-dichloropyridin-4-amine. Used for treatment of bronchial asthma and chronic obstructive pulmonary disease. It has a role as an anti-asthmatic drug and a phosphodiesterase IV inhibitor. It is a member of benzamides, an aromatic ether, an organofluorine compound, a chloropyridine and a member of cyclopropanes.

CAS Number162401-32-3
PubChem CID449193
IUPAC Name3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
Molecular FormulaC17H14Cl2F2N2O3
Molecular Weight403.2
XLogP4.6
Topological Polar Surface Area60.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity475
SMILES
C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F
InChI
InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
InChIKey
MNDBXUUTURYVHR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Roflumilast
CAS: 162401-32-3
CID: 449193
Formula: C17H14Cl2F2N2O3
MW: 403.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight403.2
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass402.0349540
Monoisotopic Mass402.0349540
Topological Polar Surface Area60.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity475
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
A4319-25Roflumilast

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