Roxadustat Impurity 46

CAT: 1299-RM-R152446-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-R152446-02Size:25 mg

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CAS Number

2599284-48-5

Synonyms

Methyl (4-hydroxy-7-phenoxyisoquinoline-3-carbonyl) glycinate

Molecular Formula

C19H16N2O5

Molecular Weight

352.35

Target Alternative Name

Roxadustat

Product Name Synonym

Methyl (4-hydroxy-7-phenoxyisoquinoline-3-carbonyl) glycinate

Chemical Information

Methyl 2-[(4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetate

CAS Number	2599284-48-5
PubChem CID	155782314
IUPAC Name	methyl 2-[(4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetate
Molecular Formula	C19H16N2O5
Molecular Weight	352.3
XLogP	3.4
Topological Polar Surface Area	97.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	26
Formal Charge	0
Complexity	494

SMILES

COC(=O)CNC(=O)C1=NC=C2C=C(C=CC2=C1O)OC3=CC=CC=C3

InChI

InChI=1S/C19H16N2O5/c1-25-16(22)11-21-19(24)17-18(23)15-8-7-14(9-12(15)10-20-17)26-13-5-3-2-4-6-13/h2-10,23H,11H2,1H3,(H,21,24)

InChIKey

TXPUNYCNFFZPAA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2599284-48-5

CID: 155782314

Formula: C19H16N2O5

MW: 352.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	352.3
XLogP3	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	352.10592162
Monoisotopic Mass	352.10592162
Topological Polar Surface Area	97.8 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	494
Isotope Atom Count	0
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