Roflumilast-d4

CAT: 0926-YFC06569-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-YFC06569-01Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1398065-69-4

MDL Number

MFCD22565758

Smiles

C1CC1COC2=C (C=CC (=C2) C (=O) NC3=C (C=NC=C3Cl) Cl) OC (F) F

Molecular Formula

C17H14Cl2F2N2O3

Molecular Weight

407.2 g/mol

Controlled

Chemical Information

Roflumilast-d4

CAS Number	1398065-69-4
PubChem CID	71752096
IUPAC Name	N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzamide
Molecular Formula	C17H14Cl2F2N2O3
Molecular Weight	407.2
XLogP	4.6
Topological Polar Surface Area	60.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	26
Formal Charge	0
Complexity	475

SMILES

[2H]C1(C(C1([2H])[2H])COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F)[2H]

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)/i1D2,2D2

InChIKey

MNDBXUUTURYVHR-LNLMKGTHSA-N

Chemical Structure

2D Structure

CAS: 1398065-69-4

CID: 71752096

Formula: C17H14Cl2F2N2O3

MW: 407.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	407.2
XLogP3	4.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	406.0600610
Monoisotopic Mass	406.0600610
Topological Polar Surface Area	60.5 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	475
Isotope Atom Count	4
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FR27749-01	Roflumilast
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FR27750-01	Roflumilast N-oxide
IR168440-01	Roflumilast Impurity E
IR168439-01	Roflumilast Impurity B
BR164364	Roflumilast - Bio-X TM
FB83047-01	3,4-Bis (difluoromethoxy) Roflumilast
ZAA89755	Uracil-d4
SVB09593-01	Etravirine D4
RGD09550-01	Filgotinib-d4