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

• ChemBase编号: 164238
• 分子式: C21H14ClFIN3O
• 平均质量: 505.7112332
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-iodoquinazolin-4-amine
• IUPAC传统名: N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-iodoquinazolin-4-amine
• 别名: 4-胺基-N-[3-氯-4-[(3-氟苄基)氧]苯基]-6-碘喹唑啉; 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

登记号

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

理论计算性质

• Acid pKa: 15.989878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.700228
• LogD (pH = 7.4): 6.701917
• Log P: 6.7019386
• 摩尔折射率: 117.0597 cm^3
• 极化性: 45.479042 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol (warm)
• 外观: Yellow Solid
• 熔点: 222-224°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Light Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - C366310

Lapatinib intermediate.

参考文献

• 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)