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O-Desmethyl ranolazine

CAT: 0804-HY-W700344-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W700344-01Size:1 mg
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Description
O-Desmethyl ranolazine (CVT-2514; RS-88390) is a metabolite of Ranolazine , formed through metabolism of Ranolazine by enzymes of the cytochrome P450 (CYP) 3A family[1].
CAS Number
172430-45-4
Product Name Alternative
CVT-2514; RS-88390
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Drug Metabolite
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Cardiovascular Disease
Smiles
O=C(CN1CCN(CC(COC2=C(O)C=CC=C2)O)CC1)NC3=C(C)C=CC=C3C
Molecular Formula
C23H31N3O4
Molecular Weight
413.51
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Wang Y, et al. Development and validation of a sensitive LC–MS/MS assay for simultaneous quantitation of ranolazine and its three metabolites in human plasma[J]. Journal of Chromatography B, 2012, 889: 10-16.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

O-Desmethyl ranolazine
CAS Number172430-45-4
PubChem CID46781189
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide
Molecular FormulaC23H31N3O4
Molecular Weight413.5
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
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3O)O
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)
InChIKey
JQTKNELUBGGUKI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of O-Desmethyl ranolazine
CAS: 172430-45-4
CID: 46781189
Formula: C23H31N3O4
MW: 413.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.5
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass413.23145648
Monoisotopic Mass413.23145648
Topological Polar Surface Area85.3 Ų
Heavy Atom Count30
Formal Charge0
Complexity517
Isotope Atom Count0
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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Alternative Products

CatalogName
GTR19191196-01Desmethyl Ranolazine
TRC-D292152-10MGDesmethyl Ranolazine-d5
sc-211272Desmethyl Ranolazine β-D-Glucuronide
RM-R141215-01Ranolazine Impurity O
AR-R01217-01O-Desaryl Ranolazine
MD09501-01Desmethyl ranolazine b-D-glucuronide
008657Desmethyl Ranolazine β-D-Glucuronide (mixture of diastereomers)
TRC-D422052-25MGO-Desaryl Ranolazine-d5
MBS6112734-01Desmethyl Ranolazine beta-D-Glucuronide (mixture of diastereomers)

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