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Edoxaban Ethanediamide Impurity HCl Salt

CAT: 1596-AR-E08912-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E08912-01Size:10 Units
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CAS Number
482375-18-8
Synonyms
Ethanediamide, N-[ (1S,2R,4S) -2-amino-4-[ (dimethylamino) carbonyl]cyclohexyl]-N'- (5-chloro-2-pyridinyl) -, monohydrochlorid; N1- ((1S,2R,4S) -2-Amino-4- (dimethylcarbamoyl) cyclohexyl) -N2- (5-chloropyridin-2-yl) oxalamide Hydrochloride Salt
Molecular Formula
C16H22ClN5O3; HCl
Molecular Weight
367.83; 2 (36.46)
API Name
Edoxaban

Chemical Information

N1-((1S,2R,4S)-2-Amino-4-(dimethylcarbamoyl)cyclohexyl)-N2-(5-chloropyridin-2-yl)oxalamide Hydrochloride Salt
CAS Number482375-18-8
PubChem CID67056631
IUPAC NameN-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;hydrochloride
Molecular FormulaC16H23Cl2N5O3
Molecular Weight404.3
Topological Polar Surface Area117
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity516
SMILES
CN(C)C(=O)[C@H]1CC[C@@H]([C@@H](C1)N)NC(=O)C(=O)NC2=NC=C(C=C2)Cl.Cl
InChI
InChI=1S/C16H22ClN5O3.ClH/c1-22(2)16(25)9-3-5-12(11(18)7-9)20-14(23)15(24)21-13-6-4-10(17)8-19-13;/h4,6,8-9,11-12H,3,5,7,18H2,1-2H3,(H,20,23)(H,19,21,24);1H/t9-,11+,12-;/m0./s1
InChIKey
SCFBXGHGMBMEPI-CRGLIXAISA-N
Chemical Structure
2D Structure
2D structure of N1-((1S,2R,4S)-2-Amino-4-(dimethylcarbamoyl)cyclohexyl)-N2-(5-chloropyridin-2-yl)oxalamide Hydrochloride Salt
CAS: 482375-18-8
CID: 67056631
Formula: C16H23Cl2N5O3
MW: 404.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass403.1177950
Monoisotopic Mass403.1177950
Topological Polar Surface Area117 Ų
Heavy Atom Count26
Formal Charge0
Complexity516
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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