N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide dihydrochloride

• ChemBase编号: 154844
• 分子式: C24H27Cl3FN5O3
• 平均质量: 558.8602832
• 单一同位素质量: 557.11635101
• SMILES: C=CC(=O)Nc1cc2c(cc1OCCCN1CCOCC1)ncnc2Nc1ccc(c(c1)Cl)F.Cl.Cl
• Canonical SMILES: C=CC(=O)Nc1cc2c(ncnc2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F.Cl.Cl
• InChI: InChI=1S/C24H25ClFN5O3.2ClH/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16;;/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29);2*1H
• InChIKey: JZZFDCXSFTVOJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide dihydrochloride
• IUPAC传统名: canertinib dihydrochloride
• 别名: PD183805; CI-1033; Canertinib dihydrochloride; N-[4-(3-Chloro-4-fluorophenylamino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]acrylamide dihydrochloride; N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl]-2-propenamide dihydrochloride

登记号

• CAS号: 289499-45-2
• MDL号: MFCD09954112
• PubChem SID: 162248982
• PubChem CID: 156413

理论计算性质

• Acid pKa: 12.538747
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4924963
• LogD (pH = 7.4): 3.7905312
• Log P: 3.9026284
• 摩尔折射率: 130.5543 cm^3
• 极化性: 49.885162 Å^3
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL; H2O: >10 mg/mL
• 外观: solid

安全信息

• RTECS编号: UC6316110
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C24H25ClFN5O3· 2HCl

详细说明

Sigma Aldrich - C7249

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