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Roflumilast-d4 N-Oxide

CAT: 0572-TRC-R639712-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R639712-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1794760-31-8
Synonyms
3-(Cyclopropylmethoxy-d4)-N-(3,5-dichloro-1-oxido-4-pyridinyl)-4-(difluoromethoxy)benzamide; N-(3,5-Dichloro-1-oxopyridin-4-yl)-4-difluoromethoxy-3-(cyclopropyl-d4) methoxybenzamide;
Hazard Statement
Causes skin irritation.
Purity
>95% (HPLC)
Smiles
ClC(C(NC(C1=CC(OCC2C([2H])([2H])C2([2H])[2H])=C(OC(F)F)C=C1)=O)=C(Cl)C=3)=CN3=O
Molecular Formula
C17H10D4Cl2F2N2O4
Molecular Weight
423.23
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Roflumilast-d4 N-Oxide
CAS Number1794760-31-8
PubChem CID71752097
IUPAC NameN-(3,5-dichloro-1-hydroxy-4-pyridinylidene)-4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzamide
Molecular FormulaC17H14Cl2F2N2O4
Molecular Weight423.2
XLogP4.8
Topological Polar Surface Area71.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity645
SMILES
[2H]C1(C(C1([2H])[2H])COC2=C(C=CC(=C2)C(=O)N=C3C(=CN(C=C3Cl)O)Cl)OC(F)F)[2H]
InChI
InChI=1S/C17H14Cl2F2N2O4/c18-11-6-23(25)7-12(19)15(11)22-16(24)10-3-4-13(27-17(20)21)14(5-10)26-8-9-1-2-9/h3-7,9,17,25H,1-2,8H2/i1D2,2D2
InChIKey
KHXXMSARUQULRI-LNLMKGTHSA-N
Chemical Structure
2D Structure
2D structure of Roflumilast-d4 N-Oxide
CAS: 1794760-31-8
CID: 71752097
Formula: C17H14Cl2F2N2O4
MW: 423.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight423.2
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass422.0549756
Monoisotopic Mass422.0549756
Topological Polar Surface Area71.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity645
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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