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Aprocitentan-d4

CAT: 1459-CS-BU-00057Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1459-CS-BU-00057Size:1 Each
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Description
Aprocitentan-d4 is listed under Stable Isotopes and is intended for analytical research, quality control and pharmaceutical reference standard applications. It is associated with Macitentan. The product is supplied by Clearsynth under CAT No. CS-BU-00057. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
Useful research chemical for a range of applications.
CAS Number
2748196-51-0
Synonyms
Aprocitentan-d4
Molecular Formula
C 16 H 10 D 4 Br 2 N 6 O 4 S
Molecular Weight
550.22
Additionnal Information
Aprocitentan-d4 is supplied with detailed characterization data compliant with regulatory guideline. Aprocitentan-d4 can be used for analytical method development, method validation (AMV), Quality Control (QC) application for Abbreviated New Drug Application (ANDA), or during commercial production of Macitentan.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
Useful research chemical for a range of applications.
HSN Code
38229010
Hazard Compound
Refer MSDS for accurate information.

Chemical Information

Aprocitentan D4
CAS Number2748196-51-0
PubChem CID131708543
IUPAC Name5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-6-(sulfamoylamino)pyrimidine
Molecular FormulaC16H14Br2N6O4S
Molecular Weight550.2
XLogP2.4
Topological Polar Surface Area151
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity597
SMILES
[2H]C([2H])(C([2H])([2H])OC1=NC=C(C=N1)Br)OC2=NC=NC(=C2C3=CC=C(C=C3)Br)NS(=O)(=O)N
InChI
InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)/i5D2,6D2
InChIKey
DKULOVKANLVDEA-NZLXMSDQSA-N
Chemical Structure
2D Structure
2D structure of Aprocitentan D4
CAS: 2748196-51-0
CID: 131708543
Formula: C16H14Br2N6O4S
MW: 550.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight550.2
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass549.93946
Monoisotopic Mass547.94151
Topological Polar Surface Area151 Ų
Heavy Atom Count29
Formal Charge0
Complexity597
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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