4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}butanoic acid

• ChemBase编号: 54814
• 分子式: C11H15NO6
• 平均质量: 257.2399
• 单一同位素质量: 257.08993721
• SMILES: C1(=O)OC(OC(=O)C1=CNCCCC(=O)O)(C)C
• Canonical SMILES: OC(=O)CCCNC=C1C(=O)OC(OC1=O)(C)C
• InChI: InChI=1S/C11H15NO6/c1-11(2)17-9(15)7(10(16)18-11)6-12-5-3-4-8(13)14/h6,12H,3-5H2,1-2H3,(H,13,14)
• InChIKey: IHFZSOAVVJXBFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}butanoic acid
• IUPAC传统名: 4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}butanoic acid
• 别名: 4-{[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-methyl]amino}butanoic acid

登记号

• MDL号: MFCD03067922
• PubChem SID: 162059577
• PubChem CID: 50938279

理论计算性质

• Acid pKa: 3.8083708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2322847
• LogD (pH = 7.4): -2.7741692
• Log P: 0.31409064
• 摩尔折射率: 59.5573 cm^3
• 极化性: 23.409323 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false