Roxadustat Impurity 92

CAT: 1299-RM-R152492-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-R152492-02Size:25 mg

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CAS Number

3676-85-5

Synonyms

5-aminoisoindoline-1,3-dione

Molecular Formula

C8H6N2O2

Molecular Weight

162.15

Target Alternative Name

Roxadustat

Product Name Synonym

5-aminoisoindoline-1,3-dione

Chemical Information

4-Aminophthalimide

structure in first source

CAS Number	3676-85-5
PubChem CID	72915
IUPAC Name	5-aminoisoindole-1,3-dione
Molecular Formula	C8H6N2O2
Molecular Weight	162.15
XLogP	0.5
Topological Polar Surface Area	72.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	239

SMILES

C1=CC2=C(C=C1N)C(=O)NC2=O

InChI

InChI=1S/C8H6N2O2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3H,9H2,(H,10,11,12)

InChIKey

PXRKCOCTEMYUEG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3676-85-5

CID: 72915

Formula: C8H6N2O2

MW: 162.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	162.15
XLogP3	0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	162.042927438
Monoisotopic Mass	162.042927438
Topological Polar Surface Area	72.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	239
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