tert-butyl 3-oxo-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate

• ChemBase编号: 267020
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: c12c(n[nH]c(=O)c1)CCN(C(=O)OC(C)(C)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(=O)[nH]n2)OC(C)(C)C
• InChI: InChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)15-5-4-9-8(7-15)6-10(16)14-13-9/h6H,4-5,7H2,1-3H3,(H,14,16)
• InChIKey: CEWAOXZXQMSMQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-oxo-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate
• IUPAC传统名: tert-butyl 3-oxo-2H,5H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate
• 别名: tert-butyl 3-oxo-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate

登记号

• MDL号: MFCD07757616
• PubChem SID: 164322930
• PubChem CID: 5200287

理论计算性质

• Acid pKa: 10.325602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36510935
• LogD (pH = 7.4): 0.36465877
• Log P: 0.36511514
• 摩尔折射率: 66.1367 cm^3
• 极化性: 25.03527 Å^3
• 极化表面积: 71.0 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: 187 - 189°C
• 疏水性(logP): 0.357

产品相关信息

• 纯度: 95%