Tofacitinib citrate

CAS No:
540737-29-9

Molecular Formula：

C16H20N6O.C6H8O7

Molecular Weight：

504.50

Storage:

Store at -20℃

Synonyms:

Tofacitinib
Tasocitinib monocitrate
MFCD11616529
O1FF4DIV0D
10174505

IUPAC Name:

2-hydroxypropane-1,2,3-tricarboxylic acid; 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

InChIKey:

SYIKUFDOYJFGBQ-YLAFAASESA-N

InChI:

InChI=1S/C16H20N6O.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1

SMILES:

C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

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Technical Data

Appearance	White or off-white solid
Identification	HNMR MS, HPLC
Specific Rotation	+9.0°~ +13.0°(0.6g/100ml in DMSO)
Heavy Metal	≤10ppm
Loss on dryin	≤0.50%
Enantiomer	(SS) ≤0.1%
Citrate	36.2% ~ 40.0% (on dried basis)
Related Substances	(RS+SR): ≤0.10% Any single impurity: ≤0.10% Total Impurities: ≤2.0%
Residual Solvents	Petroleum ether: ≤3000ppm Ethanol: ≤5000ppm Ethyl ether: ≤5000ppm Acetone: ≤5000ppm n-Butyl alcohol: ≤5000ppm Dichloromethane: ≤600ppm
Assay	≥98.0%

Description

Tofacitinib, also known as tasocitinib, CP-690550, is a Janus kinase (JAK) inhibitor. Tofacitinib modulates the signaling pathway at the point of JAKs, preventing the phosphorylation and activation of STATs. JAK enzymes transmit cytokine signaling through pairing of JAKs (e.g., JAK1/JAK3, JAK1/JAK2, JAK1/TyK2, JAK2/JAK2). Tofacitinib inhibited the in vitro activities of JAK1/JAK2, JAK1/JAK3, and JAK2/JAK2 combinations with IC50 of 406, 56, and 1377 nM, respectively. Tofacitinib citrate was approved for for the treatment of adult patients with moderately to severely active rheumatoid arthritis who have had an inadequate response or intolerance to methotrexate. It may be used as monotherapy or in combination with methotrexate or other nonbiologic disease-modifying antirheumatic drugs (DMARDs).

Safety Information

GHS

Pictogram:

GHS07 GHS08

Signal Word:

Danger

Hazard Statements:

H302 (97%): Harmful if swallowed [Warning Acute toxicity, oral]
H360 (90.9%): May damage fertility or the unborn child [Danger Reproductive toxicity]

Precautionary Statements:

P203 Read and follow all safety instructions before use.
P264 Wash skin thoroughly after handling.
P270 Do not eat, drink or smoke when using this product.
P280 Wear protective gloves/protective clothing/eye protection/face protection.
P301+P317 IF SWALLOWED: Get medical help.
P318 IF exposed or concerned: Get medical advice/attention.
P330 Rinse mouth.
P405 Store locked up.
P501 Dispose of contents/container to an appropriate treatment and disposal facility in accordance with applicable laws and regulations, and product characteristics at time of disposal.

References

[1]. Jiang JK, et al. Examining the chirality, conformation and selective kinase inhibition of 3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile (CP-690,550). J Med Chem. 2008 Dec 25;51(24):8012-8.

[2]. Onda M, et al. Tofacitinib suppresses antibody responses to protein therapeutics in murine hosts. J Immunol. 2014 Jul 1;193(1):48-55.

[3]. LaBranche TP, et al. JAK inhibition with tofacitinib suppresses arthritic joint structural damage through decreased RANKL production. Arthritis Rheum. 2012 Nov;64(11):3531-42.

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