Roxadustat Impurity 18

CAT: 1299-RM-R152418-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-R152418-02Size:25 mg

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CAS Number

20689-96-7

Synonyms

N-benzyl-N-ethylnitrous amide

Molecular Formula

C9H12N2O

Molecular Weight

164.2

Target Alternative Name

Roxadustat

Product Name Synonym

N-benzyl-N-ethylnitrous amide

Chemical Information

Benzylamine, N-ethyl-N-nitroso-

CAS Number	20689-96-7
PubChem CID	30228
IUPAC Name	N-benzyl-N-ethylnitrous amide
Molecular Formula	C9H12N2O
Molecular Weight	164.20
XLogP	2.1
Topological Polar Surface Area	32.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	132

SMILES

CCN(CC1=CC=CC=C1)N=O

InChI

InChI=1S/C9H12N2O/c1-2-11(10-12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChIKey

FEMRUGMGKZBXOL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 20689-96-7

CID: 30228

Formula: C9H12N2O

MW: 164.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	164.20
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	164.094963011
Monoisotopic Mass	164.094963011
Topological Polar Surface Area	32.7 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	132
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