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Roflumilast

CAT: 0127-BUP16988-06Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-BUP16988-06Size:1 g
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CAS Number
162401-32-3
Synonyms
B9302-107, BYK 20869, APTA 2217, BY 217
Purity
=98%
Smiles
O(CC1CC1)C2=C(OC(F)F)C=CC(C(NC=3C(Cl)=CN=CC3Cl)=O)=C2

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
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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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