尼罗替尼及其中间体

Description

Nilotinib & its intermediates · CAS 641571-10-0 · C28H22F3N7O. UNII F41401512X. Solubility: 2.01e-03 g/L; Dissociation Constants: pKa1 = 2.1; pKa2 = 5.4.

Identification

CAS Registry Number	641571-10-0
PubChem CID	644241
Molecular formula	C28H22F3N7O
IUPAC name	4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
UNII (FDA)	F41401512X

Computed Descriptors

Molecular Weight	529.5
XLogP3	4.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	529.18379284
Monoisotopic Mass	529.18379284
Topological Polar Surface Area	97.6
Heavy Atom Count	39
Formal Charge	0

Physical & Chemical Properties

Solubility	2.01e-03 g/L
Dissociation Constants	pKa1 = 2.1; pKa2 = 5.4

Physical description & handling notes

• Solid
• White to slightly yellowish to slightly greenish yellow powder
• The solubility ... in aqueous solutions decreases with increasing pH
• A monohydrate monohydrochloride
• Nilotinib is a transduction inhibitor that targets BCR-ABL, c-kit and PDGF, for the potential treatment of various leukemias, including chronic myeloid leukemia (CML).
• Nilotinib preparations: (AHFS, 2010):

GHS Hazard Classification

Reported hazard statements	H361 (69.2%), H372 (15.4%), H373 (76.9%), H400 (69.2%), H410 (69.2%), H413 (23.1%)

Documented Uses

• Use (kg; approx.) in Germany (2009): >75
• Consumption (g per capita; approx.) in Germany (2009): 0.000916
• For the potential treatment of various leukemias, including chronic myeloid leukemia (CML).
• Nilotinib is a selective tyrosine kinase receptor inhibitor used in the therapy of chronic myelogenous leukemia. Nilotinib therapy is associated with transient elevations in serum aminotransferase levels and rare instances of clinically apparent acute liver injury.
• Breast Feeding; Lactation; Milk, Human; Antineoplastic Agents; Enzyme Inhibitors; Protein Kinase Inhibitors; Signal Transduction Inhibitors; Tyrosine Kinase Inhibitors
• Oral - Solid - capsule: 150 mg; 200 mg

Synonyms

Nilotinib; 641571-10-0; AMN 107; AMN-107; nilotinibum; Danziten; NSC-747599; DTXSID5042663; F41401512X; CHEBI:52172; RefChem:58968; AMN 107 Base; DTXCID3022663; L01XE08; Tasigna; AMN107

Frequently Asked Questions

What are the CAS number and molecular formula of Nilotinib & its intermediates?

CAS 641571-10-0; molecular formula C28H22F3N7O; molecular weight — g/mol.

What other names is Nilotinib & its intermediates known by?

Nilotinib, 641571-10-0, AMN 107, AMN-107, nilotinibum, Danziten.

Is Nilotinib & its intermediates classified as hazardous?

Hazard statements reported: H361, H372, H373, H400, H410.

What are the key physical properties of Nilotinib & its intermediates?

Solubility: 2.01e-03 g/L; Dissociation Constants: pKa1 = 2.1; pKa2 = 5.4.

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.