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Tofacitinib

CAT: 0498-bs-75524C-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-75524C-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
477600-75-2
Conjugation
Unconjugated
Purity
>98%
Buffer
Solid
Solubility
Soluble in DMSO or ethanol.
Smiles
[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
Molecular Formula
C16H20N6O
Molecular Weight
312.4
Storage Conditions
Stable for 2 years after receipt when stored at -20°C.
Appearance
Off-white to pale yellow solid.

Chemical Information

Tofacitinib

Tofacitinib is a pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis. It has a role as an antirheumatic drug and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a nitrile, a pyrrolopyrimidine, a N-acylpiperidine and a tertiary amino compound.

CAS Number477600-75-2
PubChem CID9926791
IUPAC Name3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
Molecular FormulaC16H20N6O
Molecular Weight312.37
XLogP1.5
Topological Polar Surface Area88.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity488
SMILES
C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
InChI
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
InChIKey
UJLAWZDWDVHWOW-YPMHNXCESA-N
Chemical Structure
2D Structure
2D structure of Tofacitinib
CAS: 477600-75-2
CID: 9926791
Formula: C16H20N6O
MW: 312.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.37
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass312.16985928
Monoisotopic Mass312.16985928
Topological Polar Surface Area88.9 Ų
Heavy Atom Count23
Formal Charge0
Complexity488
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

Alternative Products

CatalogName
T6321-01Tofacitinib

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