(3S,4R)-Tofacitinib - ≥96% , CAS No.1092578-48-7

CAS: 1092578-48-7 Cat. No.: T127249 Molecular Weight: 312.37 PubChem CID: 9966538

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(3S,4R)-Tofacitinib - ≥96% CAS No(1092578-48-7) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥96%

Synonyms

1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-.BETA.-OXO-, (3S,4R)- | 1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-beta-oxo-, (3S,4R)- | J-501286 | HY-40354B | 1092578-48-7 | 3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

≥96% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Tofacitinib is a novel inhibitor of JAK3 with IC50 of 1 nM, 20- to 100-fold less potent against JAK2 and JAK1.

Specifications

Synonyms

1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2, 3-D)PYRIMIDIN-4-YLAMINO)-.BETA.-OXO-, (3S, 4R)- | 1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo(2, 3-d)pyrimidin-4-ylamino)-beta-oxo-, (3S, 4R)- | J-501286 | HY-40354B | 1092578-48-7 | 3

Specifications & Purity

≥96%

Biochemical and Physiological Mechanisms

Tofacitinib(CP-690550 citrate) is a novel inhibitor of JAK3 with IC50 of 1 nM, 20- to 100-fold less potent against JAK2 and JAK1.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥96%

Names and Identifiers

Canonical Smiles	CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
IUPAC Name	3-[(3S,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
InChIKey	UJLAWZDWDVHWOW-DGCLKSJQSA-N
INCHI	1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13-/m1/s1
Isomeric SMILES	C[C@@H]1CCN(C[C@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
PubChem CID	9966538
Molecular Weight	312.37

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Piperidines
    - Subclass N-acylpiperidines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Piperidines
Subclass	N-acylpiperidines
Intermediate Tree Nodes	Not available
Direct Parent	N-acylpiperidines
Alternative Parents	Pyrrolo[2,3-d]pyrimidines Dialkylarylamines Aminopyrimidines and derivatives Aminopiperidines Imidolactams Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	N-acyl-piperidine - Pyrrolo[2,3-d]pyrimidine - Pyrrolopyrimidine - Dialkylarylamine - 3-aminopiperidine - Aminopyrimidine - Pyrimidine - Imidolactam - Pyrrole - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Cyanide - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

CSNK2A1 Tchem Casein kinase II alpha (3512 Activities)

Discover Target: CSNK2A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

STK3 Tchem Serine/threonine-protein kinase MST2 (3069 Activities)

Discover Target: STK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKCE Tchem Protein kinase C epsilon (1520 Activities)

Discover Target: PRKCE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

Discover Target: JAK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSNK2A2 Tchem Casein kinase II alpha (prime) (1587 Activities)

Discover Target: CSNK2A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

STK4 Tchem Serine/threonine-protein kinase MST1 (2643 Activities)

Discover Target: STK4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BMP2K Tchem BMP-2-inducible protein kinase (723 Activities)

Discover Target: BMP2K

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAP4K5 Tchem Mitogen-activated protein kinase kinase kinase kinase 5 (1523 Activities)

Discover Target: MAP4K5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SRPK1 Tchem Serine/threonine-protein kinase SRPK1 (2359 Activities)

Discover Target: SRPK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SRPK3 Tchem Serine/threonine-protein kinase SRPK3 (1445 Activities)

Discover Target: SRPK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TAOK1 Tchem Serine/threonine-protein kinase TAO1 (2019 Activities)

Discover Target: TAOK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAP4K3 Tchem Mitogen-activated protein kinase kinase kinase kinase 3 (674 Activities)

Discover Target: MAP4K3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BMPR1B Tchem Bone morphogenetic protein receptor type-1B (563 Activities)

Discover Target: BMPR1B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RIOK3 Tchem Serine/threonine-protein kinase RIO3 (317 Activities)

Discover Target: RIOK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIP5K1A Tbio Phosphatidylinositol-4-phosphate 5-kinase type-1 alpha (308 Activities)

Discover Target: PIP5K1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RIOK1 Tchem Serine/threonine-protein kinase RIO1 (300 Activities)

Discover Target: RIOK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIP4K2B Tchem Phosphatidylinositol-5-phosphate 4-kinase type-2 beta (392 Activities)

Discover Target: PIP4K2B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

2 results found

Lot Number	Certificate Type	Date	Item
F1822170	Certificate of Analysis	Aug 15, 2025	T127249
F1822169	Certificate of Analysis	Aug 15, 2025	T127249

Chemical and Physical Properties

Solubility	DMSO 100 mg/mL Ethanol 100 mg/mL
Molecular Weight	312.370 g/mol
XLogP3	1.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	312.17 Da
Monoisotopic Mass	312.17 Da
Topological Polar Surface Area	88.900 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	488.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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