Tofacitinib supplier | CasNO.477600-75-2

Name
3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile
EINECS 689-145-4
CAS No. 477600-75-2
Density 1.296 g/cm³
Solubility
Melting Point
Formula C₁₆H₂₀N₆O
Boiling Point 585.845 °C at 760 mmHg
Molecular Weight 312.37
Flash Point 308.108 °C
Transport Information
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Molecular Structure
Hazard Symbols
Synonyms Tofacitinib;3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile;
PSA 88.91000
LogP 1.48268

Tofacitinib Specification

Tofacitinib, with the CAS NO.477600-75-2, has the synonyms of 3-((3R,4R)-4-Methyl-3-(methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile; CP 690550; 3-Piperidinamine, 1-(cyanoacetyl)-4-methyl-N-methyl-N-1H-pyrrolo(2,3-d)pyrimidin-4-yl-, (3R,4R)-. Tofacitinib is a drug discovered and developed by Pfizer. Tofacitinib is a selective inhibitor of Janus kinase (JAK) enzymes. JAKs mediate signaling by surface receptors for several important cytokines that are fundamental to the propagation of inflammation in RA.

Physical properties about Tofacitinib are: (1)ACD/LogP: 0.925; (2)ACD/LogD (pH 5.5): -0.20; (3)ACD/LogD (pH 7.4): -0.79; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 5.74; (7)ACD/KOC (pH 7.4): 1.45; (8)#H bond acceptors: 7; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.646; (12)Molar Refractivity: 87.474 cm³; (13)Molar Volume: 241.009 cm³; (14)Polarizability: 34.677 10-24cm³; (15)Surface Tension: 69.2720031738281 dyne/cm; (16)Density: 1.296 g/cm³; (17)Flash Point: 308.108 °C; (18)Enthalpy of Vaporization: 87.509 kJ/mol; (19)Boiling Point: 585.845 °C at 760 mmHg

You can still convert the following datas into molecular structure:
(1)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;
(2)InChIKey=UJLAWZDWDVHWOW-YPMHNXCESA-N;
(3)Smiles[C@@H]1([C@H](CN(CC1)C(=O)CC#N)N(c1ncnc2[nH]ccc12)C)C

Product Name

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

Tofacitinib Specification

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