Roxadustat Impurity 84

CAT: 1299-RM-R152484-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-R152484-01Size:10 mg

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CAS Number

448-20-4

Synonyms

Methyl 4-fluoro-2-phenoxybenzoate

Molecular Formula

C14H11FO3

Molecular Weight

246.24

Target Alternative Name

Roxadustat

Product Name Synonym

Methyl 4-fluoro-2-phenoxybenzoate

Chemical Information

Methyl 4-fluoro-2-phenoxybenzoate

CAS Number	448-20-4
PubChem CID	67144536
IUPAC Name	methyl 4-fluoro-2-phenoxybenzoate
Molecular Formula	C14H11FO3
Molecular Weight	246.23
XLogP	3.7
Topological Polar Surface Area	35.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	18
Formal Charge	0
Complexity	276

SMILES

COC(=O)C1=C(C=C(C=C1)F)OC2=CC=CC=C2

InChI

InChI=1S/C14H11FO3/c1-17-14(16)12-8-7-10(15)9-13(12)18-11-5-3-2-4-6-11/h2-9H,1H3

InChIKey

NUAZHRVZFSKREY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 448-20-4

CID: 67144536

Formula: C14H11FO3

MW: 246.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	246.23
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	246.06922237
Monoisotopic Mass	246.06922237
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	276
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