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Roxadustat Impurity 96

CAT: 1299-RM-R152496-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R152496-02Size:25 mg
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CAS Number
808116-62-3
Synonyms
(1-bromo-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl) glycine
Molecular Formula
C18H13BrN2O5
Molecular Weight
417.22
Target Alternative Name
Roxadustat
Product Name Synonym
(1-bromo-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl) glycine

Chemical Information

Glycine, N-[(1-bromo-4-hydroxy-7-phenoxy-3-isoquinolinyl)carbonyl]-
CAS Number808116-62-3
PubChem CID11384514
IUPAC Name2-[(1-bromo-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
Molecular FormulaC18H13BrN2O5
Molecular Weight417.2
XLogP4.1
Topological Polar Surface Area109
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity514
SMILES
C1=CC=C(C=C1)OC2=CC3=C(C=C2)C(=C(N=C3Br)C(=O)NCC(=O)O)O
InChI
InChI=1S/C18H13BrN2O5/c19-17-13-8-11(26-10-4-2-1-3-5-10)6-7-12(13)16(24)15(21-17)18(25)20-9-14(22)23/h1-8,24H,9H2,(H,20,25)(H,22,23)
InChIKey
MOOCHEISIIMJAU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Glycine, N-[(1-bromo-4-hydroxy-7-phenoxy-3-isoquinolinyl)carbonyl]-
CAS: 808116-62-3
CID: 11384514
Formula: C18H13BrN2O5
MW: 417.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.2
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass416.00078
Monoisotopic Mass416.00078
Topological Polar Surface Area109 Ų
Heavy Atom Count26
Formal Charge0
Complexity514
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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