舒尼替尼

Description

Sunitinib · CAS 557795-19-4 · C22H27FN4O2. UNII V99T50803M. Solubility: 3.08e-02 g/L; LogP: 5.2; LogP: log Kow = 3.1.

Identification

CAS Registry Number	557795-19-4
PubChem CID	5329102
Molecular formula	C22H27FN4O2
IUPAC name	N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
UNII (FDA)	V99T50803M

Computed Descriptors

Molecular Weight	398.5
XLogP3	2.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	398.21180428
Monoisotopic Mass	398.21180428
Topological Polar Surface Area	77.2
Heavy Atom Count	29
Formal Charge	0

Physical & Chemical Properties

Solubility	3.08e-02 g/L
LogP	5.2
LogP	log Kow = 3.1
LogP	2.5
Dissociation Constants	8.95
Dissociation Constants	pKa: 8.5

Physical description & handling notes

• Solid
• Orange solid
• >25 mg/mL over pH of 1.2 to 6.8
• Solubility at 22 °C (ug/mL): 2582 in 20 mM KCl/HCl buffer (pH 2); 364 in 20 mM phosphate buffer (pH 6)
• 214.3 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4046492]
• 207.0 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4046492]

GHS Hazard Classification

Reported hazard statements	H373 (100%), H400 (100%), H410 (100%)

Documented Uses

• Use (kg; approx.) in Germany (2009): >25
• Consumption (g per capita; approx.) in Germany (2009): 0.000305
• The formation of the pyrrole was performed according to the classical Knorr synthesis, and hydrolysis of the tert-butylester with a subsequent decarboxylation reaction occurred smoothly with sulfuric acid in aqueous methanol at 65 °C. Thereafter, reaction with the Vilsmeier reagent (chloromethylenedimethylammonium chloride) in acetonitrile afforded the corresponding complex, which upon addition of 5-fluorooxindole and pulverized potassium hydroxide yielded the desired product.
• Sunitinib is multi-specific tyrosine kinase receptor inhibitor that is used in the therapy of gastrointestinal stromal tumors and advanced renal cell carcinoma. Sunitinib therapy is associated with transient elevations in serum aminotransferase and bilirubin levels and rare instances of clinically apparent acute liver injury.
• Breast Feeding; Lactation; Antineoplastic Agents; Enzyme Inhibitors; Protein Kinase Inhibitors; Signal Transduction Inhibitors; Tyrosine Kinase Inhibitors;
• Angiogenesis Inhibitors; Antineoplastic Agents

Synonyms

Sunitinib; 557795-19-4; SU11248; sunitinibum; SU-11248; Su-011248; NSC-750690; SU011248; NSC-736511; V99T50803M; DTXSID1041134; CHEBI:38940; RefChem:56080; DTXCID9021134; L01XE04; 111-194-2

Frequently Asked Questions

What are the CAS number and molecular formula of Sunitinib?

CAS 557795-19-4; molecular formula C22H27FN4O2; molecular weight — g/mol.

What other names is Sunitinib known by?

Sunitinib, 557795-19-4, SU11248, sunitinibum, SU-11248, Su-011248.

Is Sunitinib classified as hazardous?

Hazard statements reported: H373, H400, H410.

What are the key physical properties of Sunitinib?

Solubility: 3.08e-02 g/L; LogP: 5.2; LogP: log Kow = 3.1; LogP: 2.5.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.