Argatroban Impurity 108

CAT: 1299-RM-A070335-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-A070335-01Size:10 mg

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CAS Number

68319-72-2

Synonyms

Tert-butyl (S) - (1- (N-nitrocarbamimidoyl) -2-oxopiperidin-3-yl) carbamate

Molecular Formula

C11H19N5O5

Molecular Weight

301.3

Target Alternative Name

Argatroban

Product Name Synonym

Tert-butyl (S) - (1- (N-nitrocarbamimidoyl) -2-oxopiperidin-3-yl) carbamate

Chemical Information

tert-butyl (S)-(1-(N-nitrocarbamimidoyl)-2-oxopiperidin-3-yl)carbamate

CAS Number	68319-72-2
PubChem CID	135432871
IUPAC Name	tert-butyl N-[(3S)-1-(N-nitrocarbamimidoyl)-2-oxopiperidin-3-yl]carbamate
Molecular Formula	C11H19N5O5
Molecular Weight	301.30
XLogP	1.4
Topological Polar Surface Area	140
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	21
Formal Charge	0
Complexity	453

SMILES

CC(C)(C)OC(=O)N[C@H]1CCCN(C1=O)C(=N)N[N+](=O)[O-]

InChI

InChI=1S/C11H19N5O5/c1-11(2,3)21-10(18)13-7-5-4-6-15(8(7)17)9(12)14-16(19)20/h7H,4-6H2,1-3H3,(H2,12,14)(H,13,18)/t7-/m0/s1

InChIKey

FTNOKSLGBOHXFV-ZETCQYMHSA-N

Chemical Structure

2D Structure

CAS: 68319-72-2

CID: 135432871

Formula: C11H19N5O5

MW: 301.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	301.30
XLogP3	1.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	301.13861872
Monoisotopic Mass	301.13861872
Topological Polar Surface Area	140 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	453
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes