Edoxaban Impurity 101

CAT: 1596-AR-E09360-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E09360-02Size:25 Units

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CAS Number

365997-67-7

Synonyms

(1S,3R,4S) -4-azido-3- ((tert-butoxycarbonyl) amino) cyclohexane-1-carboxylic acid

Molecular Formula

C12H20N4O4

Molecular Weight

284.32

API Name

Edoxaban

Chemical Information

(1S,3R,4S)-4-Azido-3-[(tert-butoxycarbonyl)amino]cyclohexane-1-carboxylic acid

CAS Number	365997-67-7
PubChem CID	57416174
IUPAC Name	(1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
Molecular Formula	C12H20N4O4
Molecular Weight	284.31
XLogP	2.3
Topological Polar Surface Area	90
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	20
Formal Charge	0
Complexity	426

SMILES

CC(C)(C)OC(=O)N[C@@H]1C[C@H](CC[C@@H]1N=[N+]=[N-])C(=O)O

InChI

InChI=1S/C12H20N4O4/c1-12(2,3)20-11(19)14-9-6-7(10(17)18)4-5-8(9)15-16-13/h7-9H,4-6H2,1-3H3,(H,14,19)(H,17,18)/t7-,8-,9+/m0/s1

InChIKey

QDFFKJKUQSIDOG-XHNCKOQMSA-N

Chemical Structure

2D Structure

CAS: 365997-67-7

CID: 57416174

Formula: C12H20N4O4

MW: 284.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	284.31
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	284.14845513
Monoisotopic Mass	284.14845513
Topological Polar Surface Area	90 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	426
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes