2-{2-[(tert-butoxy)carbonyl]-1,2-diazinan-1-yl}-2-phenylacetic acid

• ChemBase编号: 43218
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(N(C(=O)OC(C)(C)C)CCCC1)C(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(N1CCCCN1C(c1ccccc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-12-8-7-11-18(19)14(15(20)21)13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12H2,1-3H3,(H,20,21)
• InChIKey: RLHAFQHEBBLIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(tert-butoxy)carbonyl]-1,2-diazinan-1-yl}-2-phenylacetic acid
• IUPAC传统名: [2-(tert-butoxycarbonyl)-1,2-diazinan-1-yl](phenyl)acetic acid
• 别名: [2-(tert-Butoxycarbonyl)tetrahydro-1(2H)-pyridazinyl]-2-phenylacetic acid; Phenyl(tetrahydro-2H-pyridazin-1-yl)acetic acid, N2-BOC protected; 2-[2-(tert-Butoxycarbonyl)tetrahydro-1(2H)-pyridazinyl]-2-phenylacetic acid

登记号

• CAS号: 952183-20-9
• MDL号: MFCD09817429
• PubChem SID: 162047981
• PubChem CID: 24213787

理论计算性质

• Acid pKa: 4.183738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2212777
• LogD (pH = 7.4): -0.48883832
• Log P: 2.556143
• 摩尔折射率: 85.8687 cm^3
• 极化性: 33.712543 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: Oil

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%