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Tofacitinib metabolite-1

CAT: 1459-CS-O-43355Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1459-CS-O-43355Size:1 Each
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Description
Tofacitinib metabolite-1 is listed under Metabolite and is intended for analytical research, quality control and pharmaceutical reference standard applications. It is associated with Tofacitinib. The product is supplied by Clearsynth under CAT No. CS-O-43355. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
Useful research chemical for a range of applications.
CAS Number
1640971-51-2
Synonyms
Tofacitinib metabolite-1
Molecular Formula
C 16 H 20 N 6 O 2
Molecular Weight
328.38
Additionnal Information
Tofacitinib metabolite-1 is supplied with detailed characterization data compliant with regulatory guideline. Tofacitinib metabolite-1 can be used for analytical method development, method validation (AMV), Quality Control (QC) application for Abbreviated New Drug Application (ANDA), or during commercial production of Tofacitinib.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
Useful research chemical for a range of applications.
HSN Code
38229010
Hazard Compound
Refer MSDS for complete information.

Chemical Information

Tofacitinib metabolite-1
CAS Number1640971-51-2
PubChem CID67965296
IUPAC Name3-[(3R,4R)-4-methyl-3-[methyl-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
Molecular FormulaC16H20N6O2
Molecular Weight328.37
XLogP0.2
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity558
SMILES
C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2CC(=O)N3)C(=O)CC#N
InChI
InChI=1S/C16H20N6O2/c1-10-4-6-22(14(24)3-5-17)8-12(10)21(2)16-11-7-13(23)20-15(11)18-9-19-16/h9-10,12H,3-4,6-8H2,1-2H3,(H,18,19,20,23)/t10-,12+/m1/s1
InChIKey
FIQMDRYZOUHVEZ-PWSUYJOCSA-N
Chemical Structure
2D Structure
2D structure of Tofacitinib metabolite-1
CAS: 1640971-51-2
CID: 67965296
Formula: C16H20N6O2
MW: 328.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight328.37
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass328.16477390
Monoisotopic Mass328.16477390
Topological Polar Surface Area102 Ų
Heavy Atom Count24
Formal Charge0
Complexity558
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5798486-01Tofacitinib metabolite-1
AR-T02501-01Tofacitinib Impurity 1
HY-145829Tofacitinib Prodrug-1
RM-T060327-01Tofacitinib Related Impurity 1
AR-T02436-01Tofacitinib related compound 1
TRC-N344130-50MG(3R,4R)-1-Nitroso Tofacitinib
RM-T050227-01Tofacitinib Impurity 1 discontinued see RM-T060363
145669CP 690550 Citrate (Potent JAK Inhibitor, Tofacitinib citrate) ((3R,4R) -4-Methyl-3- (methyl-7H-pyrro lo[2,3-d]pyrimidin-4-ylamino) -b-oxo-1-piperidinepro panenitrile citrate) discontinued. See 290636
T6321-01Tofacitinib

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