N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-iodoquinazolin-4-amine

• ChemBase ID: 164238
• Molecular Formular: C21H14ClFIN3O
• Molecular Mass: 505.7112332
• Monoisotopic Mass: 504.98541598
• SMILES: c1c(cc2c(c1)ncnc2Nc1ccc(c(c1)Cl)OCc1cccc(c1)F)I
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1Cl)Nc1ncnc2c1cc(I)cc2
• InChI: InChI=1S/C21H14ClFIN3O/c22-18-10-16(5-7-20(18)28-11-13-2-1-3-14(23)8-13)27-21-17-9-15(24)4-6-19(17)25-12-26-21/h1-10,12H,11H2,(H,25,26,27)
• InChIKey: UHFPFDMMKYQMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-iodoquinazolin-4-amine
• IUPAC Traditional name: N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-iodoquinazolin-4-amine
• Synonyms: N-[3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-iodo-4-quinazolinamine; 6-Iodo-4-[3-chloro-4-(3-fluorobenzyloxy)anilino]quinazoline; N-[3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl]-6-iodoquinazolin-4-amine; N-[3-Chloro-4-(3-fluorobenzyloxy)phenyl]-6-iodoquinazolin-4-amine; 4-[3-Chloro-4-(3-fluorobenzyloxy)phenylamino]-6-iodoquinazoline; N-(3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-iodoquinazolin-4-amine; 4-胺基-N-[3-氯-4-[(3-氟苄基)氧]苯基]-6-碘喹唑啉

Database IDs

• CAS Number: 231278-20-9
• MDL Number: MFCD09998827
• PubChem SID: 162258373
• PubChem CID: 10174519

CALCULATED PROPERTIES

• Acid pKa: 15.989878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.700228
• LogD (pH = 7.4): 6.701917
• Log P: 6.7019386
• Molar Refractivity: 117.0597 cm^3
• Polarizability: 45.479042 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol (warm)
• Apperance: Yellow Solid
• Melting Point: 222-224°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - C366310

Lapatinib intermediate.

REFERENCES

• Khanna, I., et al.: J. Med. Chem., 40, 1619 (1997)
• Klapper, L., et al.: Adv. Cancer Res., 77, 25 (1997)
• Rusnak, D., et al.: Cancer Res., 61, 7196 (1997)
• Brignola, P., et al.: J. Biol. Chem., 277, 1576 (1997)