methyl 3-cyclopropyl-7-oxo-6H,7H-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylate

• ChemBase编号: 268356
• 分子式: C10H9N3O4
• 平均质量: 235.19616
• 单一同位素质量: 235.05930578
• SMILES: c12c(noc2C2CC2)c(=O)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(=O)c2c1c(on2)C1CC1
• InChI: InChI=1S/C10H9N3O4/c1-16-10(15)7-5-6(9(14)12-11-7)13-17-8(5)4-2-3-4/h4H,2-3H2,1H3,(H,12,14)
• InChIKey: BKARDTIWAOVJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclopropyl-7-oxo-6H,7H-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylate
• IUPAC传统名: methyl 3-cyclopropyl-7-oxo-6H-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylate
• 别名: methyl 3-cyclopropyl-7-oxo-6H,7H-[1,2]oxazolo[3,4-d]pyridazine-4-carboxylate

登记号

• MDL号: MFCD16622095
• PubChem SID: 164324266
• PubChem CID: 47003292

理论计算性质

• Acid pKa: 10.091351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54757214
• LogD (pH = 7.4): 0.5467997
• Log P: 0.54758203
• 摩尔折射率: 55.9734 cm^3
• 极化性: 20.398794 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 234 - 236°C
• 疏水性(logP): -0.952

产品相关信息

• 纯度: 95%