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Roxadustat Methyl Ester Impurity

CAT: 1596-AR-R11588-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R11588-01Size:10 Units
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CAS Number
1421312-36-8
Synonyms
Methyl (4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl) glycinate
Molecular Formula
C20H18N2O5
Molecular Weight
366.37
API Name
Roxadustat

Chemical Information

Methyl 2-(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxamido)acetate
CAS Number1421312-36-8
PubChem CID71244896
IUPAC Namemethyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetate
Molecular FormulaC20H18N2O5
Molecular Weight366.4
XLogP3.8
Topological Polar Surface Area97.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity523
SMILES
CC1=C2C=C(C=CC2=C(C(=N1)C(=O)NCC(=O)OC)O)OC3=CC=CC=C3
InChI
InChI=1S/C20H18N2O5/c1-12-16-10-14(27-13-6-4-3-5-7-13)8-9-15(16)19(24)18(22-12)20(25)21-11-17(23)26-2/h3-10,24H,11H2,1-2H3,(H,21,25)
InChIKey
QSGJZCCNTOCDRI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 2-(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxamido)acetate
CAS: 1421312-36-8
CID: 71244896
Formula: C20H18N2O5
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass366.12157168
Monoisotopic Mass366.12157168
Topological Polar Surface Area97.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity523
Isotope Atom Count0
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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