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Bosutinib (hydrate) (Standard)

CAT: 0804-HY-10158AR-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-10158AR-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Bosutinib (Standard) (SKI-606 (Standard) ) hydrate is the analytical standard of Bosutinib hydrate. This product is intended for research and analytical applications. Bosutinib hydrate is an oraly activel Src/Abl tyrosine kinase inhibito with IC50s of 1.2 nM and 1 nM, respectively.
CAS Number
918639-08-4
Product Name Alternative
SKI-606 (hydrate) (Standard)
UNSPSC
12352005
Target
Bcr-Abl; Reference Standards; Src
Related Pathways
Others; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Smiles
CN1CCN(CC1)CCCOC2=C(C=C3C(NC4=CC(OC)=C(C=C4Cl)Cl)=C(C=NC3=C2)C#N)OC.O
Molecular Formula
C26H31Cl2N5O4
Molecular Weight
548.46
Shipping Conditions
Room temperature
Scientific Category
Reference Standards
Clinical Information
No Development Reported

Chemical Information

Bosutinib Monohydrate

Bosutinib hydrate is a hydrate that is the monohydrate form of anhydrous bosutinib. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It contains a bosutinib.

CAS Number918639-08-4
PubChem CID11990828
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;hydrate
Molecular FormulaC26H31Cl2N5O4
Molecular Weight548.5
Topological Polar Surface Area83.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity734
SMILES
CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC.O
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
InChIKey
BXPOSPOKHGNMEP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bosutinib Monohydrate
CAS: 918639-08-4
CID: 11990828
Formula: C26H31Cl2N5O4
MW: 548.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight548.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass547.1753099
Monoisotopic Mass547.1753099
Topological Polar Surface Area83.9 Ų
Heavy Atom Count37
Formal Charge0
Complexity734
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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