Back to Search
Tofacitinib Citrate
CAS: 540737-29-9 | C22H28N6O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
540737-29-9
Molecular Formula:
C22H28N6O8
Molecular Mass:
504.50 g/mol
Names and Synonyms:
Tofacitinib Citrate
1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-, (3R,4R)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
3-Piperidinamine, 1-(cyanoacetyl)-4-methyl-N-methyl-N-1H-pyrrolo[2,3-d]pyrimidin-4-yl-, (3R,4R)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
Tasocitinib citrate
CP 690500-10
Tofacitinib citrate
CP 690550-10
Xeljanz
Xeljanz XR
Identifiers:
SMILES:
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
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
Key Properties
Melting Point
201 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.50 g/mol | CAS Common Chemistry |
| 504.5000000000003 g/mol | RDKit | |
| 504.1968618559998 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)N1CCC(C)C(N(C=2N=CN=C3NC=CC32)C)C1.O=C(O)CC(O)(C(=O)O)CC(=O)O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=SYIKUFDOYJFGBQ-YLAFAASESA-N | CAS Common Chemistry |
| Melting Point | 201 °C (decomp) | CAS Common Chemistry |
| Name | Tofacitinib citrate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 221.03999999999996 Ų | RDKit |
| LogP | 0.29628000000000065 | RDKit |
| Molar Refractivity | 123.76190000000011 | RDKit |
