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Molecule
Bosutinib Monohydrate
CAS: 918639-08-4 · C26H31Cl2N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 918639-08-4
- Molecular Formula
- C26H31Cl2N5O4
- Molecular Mass
- 548.47 g/mol
Identifiers
CAS Registry Number
918639-08-4
SMILES
COc1cc(N=c2c(C#N)c[nH]c3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl.O
InChI Key
BXPOSPOKHGNMEP-UHFFFAOYSA-N
InChI
InChI=1S/C26H29Cl2N5O3.H2O/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27;/h11-14,16H,4-10H2,1-3H3,(H,30,31);1H2
Names and Synonyms
- Bosutinib Monohydrate Synonym
- 3-Quinolinecarbonitrile, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-, hydrate (1:1) Synonym
- Bosutinib monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 548.47 g/mol | CAS Common Chemistry |
| 548.4710000000003 g/mol | RDKit | |
| 548.471 g/mol | RDKit | |
| 548.465 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CN=C2C=C(OCCCN3CCN(C)CC3)C(OC)=CC2=C1NC4=CC(OC)=C(Cl)C=C4Cl.O | CAS Common Chemistry |
| InChI | InChI=1S/C26H29Cl2N5O3.H2O/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27;/h11-14,16H,4-10H2,1-3H3,(H,30,31);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BXPOSPOKHGNMEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bosutinib monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 117.60999999999999 Ų | RDKit |
| 117.61 Ų | RDKit | |
| LogP | 3.787580000000004 | RDKit |
| 3.7876 | RDKit | |
| Molar Refractivity | 145.46549999999988 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 547.1753098319999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 548.47 g/mol. Edit any field — others recompute live.
