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Molecule
Tivozanib
CAS: 475108-18-0 · C22H19ClN4O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 475108-18-0
- Molecular Formula
- C22H19ClN4O5
- Molecular Mass
- 454.87 g/mol
Identifiers
CAS Registry Number
475108-18-0
SMILES
COc1cc2nccc(Oc3ccc(N=C(O)N=c4cc(C)o[nH]4)c(Cl)c3)c2cc1OC
InChI Key
SPMVMDHWKHCIDT-UHFFFAOYSA-N
InChI
InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)
Names and Synonyms
- Tivozanib Synonym
- Urea, N-[2-chloro-4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N′-(5-methyl-3-isoxazolyl)- Synonym
- N-[2-Chloro-4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N′-(5-methyl-3-isoxazolyl)urea Synonym
- N-[2-Chloro-4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]-N′-(5-methyl-3-isoxazolyl)urea Synonym
- KRN 951 Synonym
- AV 951 Synonym
- Tivozanib Synonym
- Kil 8951 Synonym
- 1-[2-Chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea Synonym
- Fotivda Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 454.87 g/mol | CAS Common Chemistry |
| 454.8700000000002 g/mol | RDKit | |
| 454.867 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=NOC(=C1)C)NC2=CC=C(OC=3C=CN=C4C=C(OC)C(OC)=CC43)C=C2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=SPMVMDHWKHCIDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tivozanib | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 114.46 Ų | RDKit |
| 106.26 Ų | chempirical lib | |
| LogP | 5.073620000000004 | RDKit |
| 5.0736 | RDKit | |
| Molar Refractivity | 119.4555 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1364 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 454.104397388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 454.87 g/mol. Edit any field — others recompute live.
