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Molecule
Lenvatinib Mesylate
CAS: 857890-39-2 · C22H23ClN4O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 857890-39-2
- Molecular Formula
- C22H23ClN4O7S
- Molecular Mass
- 522.97 g/mol
Identifiers
CAS Registry Number
857890-39-2
SMILES
COc1cc2nccc(Oc3ccc(NC(O)=NC4CC4)c(Cl)c3)c2cc1C(=N)O.CS(=O)(=O)O
InChI Key
HWLFIUUAYLEFCT-UHFFFAOYSA-N
InChI
InChI=1S/C21H19ClN4O4.CH4O3S/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11;1-5(2,3)4/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28);1H3,(H,2,3,4)
Names and Synonyms
- Lenvatinib Mesylate Common Name
- 6-Quinolinecarboxamide, 4-[3-chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy-, methanesulfonate (1:1) Synonym
- 6-Quinolinecarboxamide, 4-[3-chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy-, monomethanesulfonate Synonym
- Lenvatinib mesylate Synonym
- E 7080 mesylate Synonym
- Lenvatinib methanesulfonate Synonym
- 4-[3-Chloro-4-[(cyclopropylaminocarbonyl)amino]phenoxy]-7-methoxy-6-quinolinecarboxamide mesylate Synonym
- Kisplyx Synonym
- Lenvima Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 522.97 g/mol | CAS Common Chemistry |
| 522.9670000000003 g/mol | RDKit | |
| 522.967 g/mol | RDKit | |
| 522.957 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C1=CC=2C(=NC=CC2OC3=CC=C(NC(=O)NC4CC4)C(Cl)=C3)C=C1OC.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H19ClN4O4.CH4O3S/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11;1-5(2,3)4/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28);1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=HWLFIUUAYLEFCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lenvatinib mesylate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 174.42 Ų | RDKit |
| LogP | 4.564770000000002 | RDKit |
| 4.5648 | RDKit | |
| Molar Refractivity | 133.4596 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2273 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 522.0975977559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 522.97 g/mol. Edit any field — others recompute live.
