Roxadustat Impurity 97

CAT: 1299-RM-R152497-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-R152497-04Size:100 mg

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CAS Number

2241198-36-5

Synonyms

6-phenoxyisobenzofuran-1 (3H) -one

Molecular Formula

C14H10O3

Molecular Weight

226.23

Target Alternative Name

Roxadustat

Product Name Synonym

6-phenoxyisobenzofuran-1 (3H) -one

Chemical Information

6-Phenoxyisobenzofuran-1(3H)-one

CAS Number	2241198-36-5
PubChem CID	131699563
IUPAC Name	6-phenoxy-3H-2-benzofuran-1-one
Molecular Formula	C14H10O3
Molecular Weight	226.23
XLogP	2.3
Topological Polar Surface Area	35.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	283

SMILES

C1C2=C(C=C(C=C2)OC3=CC=CC=C3)C(=O)O1

InChI

InChI=1S/C14H10O3/c15-14-13-8-12(7-6-10(13)9-16-14)17-11-4-2-1-3-5-11/h1-8H,9H2

InChIKey

HIEWMOHHIYYWCL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2241198-36-5

CID: 131699563

Formula: C14H10O3

MW: 226.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	226.23
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	226.062994177
Monoisotopic Mass	226.062994177
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	283
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