ethyl 3-hydroxy-5H,6H,7H,8H,9H-pyridazino[3,4-d]azepine-7-carboxylate

• ChemBase编号: 69055
• 分子式: C11H15N3O3
• 平均质量: 237.2551
• 单一同位素质量: 237.11134136
• SMILES: N1(CCc2c(CC1)cc(nn2)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCc2c(CC1)nnc(c2)O
• InChI: InChI=1S/C11H15N3O3/c1-2-17-11(16)14-5-3-8-7-10(15)13-12-9(8)4-6-14/h7H,2-6H2,1H3,(H,13,15)
• InChIKey: NMPMZCGARURKBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-hydroxy-5H,6H,7H,8H,9H-pyridazino[3,4-d]azepine-7-carboxylate
• IUPAC传统名: ethyl 3-hydroxy-5H,6H,8H,9H-pyridazino[3,4-d]azepine-7-carboxylate
• 别名: Ethyl 3-hydroxy-8,9-dihydro-5H-pyridazino[3,4-d]azepine-7(6H)-carboxylate; Ethyl 3-hydroxy-8,9-dihydro-5H-pyridazino-[3,4-d]azepine-7(6H)-carboxylate

登记号

• CAS号: 1190897-26-7
• MDL号: MFCD12756173
• PubChem SID: 162034784
• PubChem CID: 46856487

理论计算性质

• Acid pKa: 7.5476737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.565626
• LogD (pH = 7.4): 0.34042162
• Log P: 0.56945896
• 摩尔折射率: 62.7317 cm^3
• 极化性: 23.286545 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%