(5R)-6-(4-aminophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 160402
• 分子式: C11H13N3O
• 平均质量: 203.24042
• 单一同位素质量: 203.10586205
• SMILES: C1(=O)C[C@H](C(=NN1)c1ccc(cc1)N)C
• Canonical SMILES: C[C@@H]1CC(=O)NN=C1c1ccc(cc1)N
• InChI: InChI=1S/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)/t7-/m1/s1
• InChIKey: GDMRFHZLKNYRRO-SSDOTTSWSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-6-(4-aminophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: (5R)-6-(4-aminophenyl)-5-methyl-4,5-dihydro-2H-pyridazin-3-one
• 别名: (5R)-6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone; OR-1855; (R)-6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone; (R)-6-(4-Aminophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one

登记号

• CAS号: 101328-85-2
• PubChem SID: 162254537
• PubChem CID: 10465484

理论计算性质

• Acid pKa: 11.787519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08536208
• LogD (pH = 7.4): 0.6987103
• Log P: 0.7163743
• 摩尔折射率: 58.9083 cm^3
• 极化性: 21.869774 Å^3
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Yellow Solid
• 熔点: 202-204°C

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - A622630

A metabolite of Levosimendan.

参考文献

• Rubinstein, A., et al.: J. Pharmacol. Met., 19, 213, (1988)
• Pollesello, P., et al.: J. Biol. Chem., 269, 28584 (1988)
• Yokoshiki, H., et al.: Eur. J. Pharmacol., 333, 249 (1997)