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Desmethyl Ranolazine-d5

CAT: 0804-HY-132694S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-132694S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Desmethyl Ranolazine-d5 is the deuterium labeled Desmethyl Ranolazine[1].
CAS Number
1329834-18-5
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
CC(C=CC=C1C)=C1NC(CN2CCN(CC2)C([2H])([2H])C(O)([2H])C([2H])([2H])OC3=C(C=CC=C3)O)=O
Molecular Formula
C23H26D5N3O4
Molecular Weight
418.54
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Desmethyl Ranolazine-d5
CAS Number1329834-18-5
PubChem CID71315746
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide
Molecular FormulaC23H31N3O4
Molecular Weight418.5
XLogP2.4
Topological Polar Surface Area85.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count30
Formal Charge0
Complexity517
SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC1=CC=CC=C1O)O)N2CCN(CC2)CC(=O)NC3=C(C=CC=C3C)C
InChI
InChI=1S/C23H31N3O4/c1-17-6-5-7-18(2)23(17)24-22(29)15-26-12-10-25(11-13-26)14-19(27)16-30-21-9-4-3-8-20(21)28/h3-9,19,27-28H,10-16H2,1-2H3,(H,24,29)/i14D2,16D2,19D
InChIKey
JQTKNELUBGGUKI-HLKXKAATSA-N
Chemical Structure
2D Structure
2D structure of Desmethyl Ranolazine-d5
CAS: 1329834-18-5
CID: 71315746
Formula: C23H31N3O4
MW: 418.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.5
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass418.26284021
Monoisotopic Mass418.26284021
Topological Polar Surface Area85.3 Ų
Heavy Atom Count30
Formal Charge0
Complexity517
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
008656Desmethyl Ranolazine-d5
GTR19191196-01Desmethyl Ranolazine
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