Roxadustat Impurity 4

CAT: 1596-AR-R11590-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-R11590-02Size:25 Units

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1455091-10-7

Synonyms

Methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate

Molecular Formula

C17H13NO4

Molecular Weight

295.29

API Name

Roxadustat

Chemical Information

Methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate

CAS Number	1455091-10-7
PubChem CID	86709142
IUPAC Name	methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
Molecular Formula	C17H13NO4
Molecular Weight	295.29
XLogP	4
Topological Polar Surface Area	68.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	383

SMILES

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

InChI

InChI=1S/C17H13NO4/c1-21-17(20)15-16(19)14-8-7-13(9-11(14)10-18-15)22-12-5-3-2-4-6-12/h2-10,19H,1H3

InChIKey

YTWDBRIDKWWANA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1455091-10-7

CID: 86709142

Formula: C17H13NO4

MW: 295.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	295.29
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	295.08445790
Monoisotopic Mass	295.08445790
Topological Polar Surface Area	68.7 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	383
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