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Molecule
Tofacitinib Citrate
CAS: 540737-29-9 · C22H28N6O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 540737-29-9
- Molecular Formula
- C22H28N6O8
- Molecular Mass
- 504.50 g/mol
Identifiers
CAS Registry Number
540737-29-9
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 Key
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
Names and Synonyms
- Tofacitinib Citrate Common Name
- 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) Synonym
- 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) Synonym
- Tasocitinib citrate Synonym
- CP 690500-10 Synonym
- Tofacitinib citrate Synonym
- CP 690550-10 Synonym
- Xeljanz Synonym
- Xeljanz XR Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.50 g/mol | CAS Common Chemistry |
| 504.5000000000003 g/mol | RDKit | |
| 504.5 g/mol | RDKit | |
| 505.508 g/mol | chempirical lib | |
| 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 |
| 221.04 Ų | RDKit | |
| 203.94 Ų | chempirical lib | |
| LogP | 0.29628000000000065 | RDKit |
| 0.2963 | RDKit | |
| Molar Refractivity | 123.76190000000011 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 504.1968618559998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 504.50 g/mol. Edit any field — others recompute live.
