Roxadustat Impurity 22

CAT: 1596-AR-R11608-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-R11608-02Size:25 Units

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CAS Number

2243809-28-9

Molecular Formula

C17H14N2O3

Molecular Weight

294.31

API Name

Roxadustat

Chemical Information

Roxadustat Impurity N14

CAS Number	2243809-28-9
PubChem CID	57469177
IUPAC Name	4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxamide
Molecular Formula	C17H14N2O3
Molecular Weight	294.30
XLogP	3.4
Topological Polar Surface Area	85.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	22
Formal Charge	0
Complexity	397

SMILES

CC1=C2C=C(C=CC2=C(C(=N1)C(=O)N)O)OC3=CC=CC=C3

InChI

InChI=1S/C17H14N2O3/c1-10-14-9-12(22-11-5-3-2-4-6-11)7-8-13(14)16(20)15(19-10)17(18)21/h2-9,20H,1H3,(H2,18,21)

InChIKey

WNDFITDSGGFQTK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2243809-28-9

CID: 57469177

Formula: C17H14N2O3

MW: 294.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	294.30
XLogP3	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	294.10044231
Monoisotopic Mass	294.10044231
Topological Polar Surface Area	85.4 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	397
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