4-(pyridin-4-ylmethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 54985
• 分子式: C14H11N3O
• 平均质量: 237.25664
• 单一同位素质量: 237.09021199
• SMILES: c1(=O)[nH]nc(c2ccccc12)Cc1ccncc1
• Canonical SMILES: O=c1[nH]nc(c2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C14H11N3O/c18-14-12-4-2-1-3-11(12)13(16-17-14)9-10-5-7-15-8-6-10/h1-8H,9H2,(H,17,18)
• InChIKey: NIQMWTLRDNQDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-4-ylmethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-(pyridin-4-ylmethyl)-2H-phthalazin-1-one
• 别名: 4-(4-吡啶甲基)-1(2H)-苯并哒嗪酮; 4-(4-pyridylmethyl)-1(2H)-phthalazinone; 4-[(Pyridin-4-yl)methyl]-2H-phthalazin-1-one; 4-(Pyridin-4-ylmethyl)phthalazin-1(2H)-one; 4-(4-Pyridylmethyl)-1(2H)-phthalazinone; 4-(4-Pyridylmethyl)-1(2H)-phthalazinone; 4-(pyridin-4-ylmethyl)-1,2-dihydrophthalazin-1-one

登记号

• CAS号: 107558-48-5
• MDL号: MFCD00443664
• PubChem SID: 162059748
• PubChem CID: 789954

理论计算性质

• Acid pKa: 11.062527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3374914
• LogD (pH = 7.4): 1.4499182
• Log P: 1.4517015
• 摩尔折射率: 68.5613 cm^3
• 极化性: 25.51859 Å^3
• 极化表面积: 54.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 215-217°C
• 分配系数: 2.116
• 疏水性(logP): 0.725

安全信息

• 保存注意事项: IRRITANT
• 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: false; 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-P501A

产品相关信息

• 纯度: 95%; 95+%; 96%; 98%; 99%

详细说明

Toronto Research Chemicals - P991600

Intermediate in the preparation of Vatalanib.

参考文献

• Bold, G., et al.: J. Med. Chem., 43, 3200 (2000)