2-(4-{4-[(benzyloxy)carbonyl]piperazin-1-yl}-5-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid

• ChemBase编号: 44372
• 分子式: C18H19ClN4O5
• 平均质量: 406.82026
• 单一同位素质量: 406.10439741
• SMILES: c1(c(=O)n(ncc1N1CCN(C(=O)OCc2ccccc2)CC1)CC(=O)O)Cl
• Canonical SMILES: OC(=O)Cn1ncc(c(c1=O)Cl)N1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H19ClN4O5/c19-16-14(10-20-23(17(16)26)11-15(24)25)21-6-8-22(9-7-21)18(27)28-12-13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2,(H,24,25)
• InChIKey: QELQPUOINUEWPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(benzyloxy)carbonyl]piperazin-1-yl}-5-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid
• IUPAC传统名: (4-{4-[(benzyloxy)carbonyl]piperazin-1-yl}-5-chloro-6-oxopyridazin-1-yl)acetic acid
• 别名: 2-[4-{4-[(Benzyloxy)carbonyl]piperazino}-5-chloro-6-oxo-1(6H)-pyridazinyl]acetic acid; [4-{4-[(Benzyloxy)carbonyl]piperazin-1-yl}-5-chloro-6-oxo-6H-pyridazin-1-yl]acetic acid; [4-Piperazin-1-yl-5-chloro-6-oxo-6H-pyridazin-1-yl]acetic acid, N4-CBZ protected

登记号

• MDL号: MFCD09864830
• PubChem SID: 162049135
• PubChem CID: 42544145

理论计算性质

• Acid pKa: 3.630682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.70726204
• LogD (pH = 7.4): -2.173355
• Log P: 1.1588736
• 摩尔折射率: 101.9852 cm^3
• 极化性: 38.234753 Å^3
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 129 - 132 °C; 129-132°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%