ChemicalBook--->CAS DataBase List--->912556-91-3

912556-91-3

912556-91-3 Structure

912556-91-3 Structure
IdentificationBack Directory
[Name]

Gefitinib InterMediate B
[CAS]

912556-91-3
[Synonyms]

Gefitinib InterMediate B
Gefitinib InterMediate B ISO 9001:2015 REACH
N-(3-Chloro-4-fluorophenyl)-6-(3-chloropropoxy)-7-methoxy-4-quinazolinamine
N-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)-7-Methoxyquinazolin-4-aMine
6-(3-chloropropoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-ylamine
4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)-7-methoxy-
[Molecular Formula]

C18H16Cl2FN3O2
[MDL Number]

MFCD26383919
[MOL File]

912556-91-3.mol
[Molecular Weight]

396.24
Chemical PropertiesBack Directory
[Melting point ]

234-236 °C
[Boiling point ]

523.3±50.0 °C(Predicted)
[density ]

1.392±0.06 g/cm3(Predicted)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2–8 °C
[pka]

5.40±0.30(Predicted)
[Appearance]

White to off-white Solid
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319
[Precautionary statements ]

P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard InformationBack Directory
[Uses]

4-Chloro-6-(3-chloropropoxy)-7-methoxyquinazoline is an analogue of Gefitinib, an inhibitor of EGFR with anti-tumor activity.
[Synthesis]

1-Bromo-3-chloropropane

109-70-6

O-Desmorpholinopropyl Gefitinib

184475-71-6

Gefitinib InterMediate B

912556-91-3

A mixture of 4-((3-chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-ol (20.00 g), K2CO3 (10.37 g), KI (1.04 g), 1-bromo-3-chloropropane (7.50 mL), and DMF (150 mL) was stirred and reacted for 6 hours at 40 °C. After completion of the reaction, the reaction mixture was poured into water and the solid was collected by filtration. The filtrate was purified by silica gel column chromatography (eluent: ethyl acetate) to afford the target compound, N-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)-7-methoxyquinazolin-4-amine, as a light yellow liquid (22.05 g, 89.00% yield). The structure of the compound was confirmed by the following spectral data: mass spectrum (ESI, positive ion mode) m/z: 396.1 ([M+H]+); 1H NMR (400 MHz, CDCl3) δ: 2.01 (m, 2H), 3.68 (t, J=4.2 Hz, 2H), 4.00 (s, 3H), 4.10 (t, J=4.2 Hz, 2H). 6.80 (s, 1H), 7.16 (s, 1H), 7.26 (s, 1H), 7.30 (s, 1H), 7.47 (s, 1H), 8.64 (s, 1H) ppm.

[References]

[1] Patent: WO2013/71697, 2013, A1. Location in patent: Paragraph 00197
[2] Patent: US2014/228361, 2014, A1. Location in patent: Paragraph 0277-0278
[3] Patent: US2014/206664, 2014, A1. Location in patent: Paragraph 0225; 0229
[4] Patent: EP2796451, 2014, A1. Location in patent: Paragraph 0082
Spectrum DetailBack Directory
[Spectrum Detail]

Gefitinib InterMediate B(912556-91-3)1HNMR
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