3,5-dibromo-2,2,6,6-tetramethylpiperidin-4-one hydrobromide

• ChemBase编号: 166978
• 分子式: C9H16Br3NO
• 平均质量: 393.94144
• 单一同位素质量: 390.87820014
• SMILES: C1(=O)C(C(NC(C1Br)(C)C)(C)C)Br.Br
• Canonical SMILES: BrC1C(=O)C(Br)C(NC1(C)C)(C)C.Br
• InChI: InChI=1S/C9H15Br2NO.BrH/c1-8(2)6(10)5(13)7(11)9(3,4)12-8;/h6-7,12H,1-4H3;1H
• InChIKey: VMHVSXXACDJVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dibromo-2,2,6,6-tetramethylpiperidin-4-one hydrobromide
• IUPAC传统名: 3,5-dibromo-2,2,6,6-tetramethylpiperidin-4-one hydrobromide
• 别名: 3,5-Dibromo-2,2,6,6-tetramethyl-4-piperidinone Hydrobromide; 3,5-Dibromo-4-oxo-2,2,6,6-tetramethylpiperidine Hydrobromide; 3,5-Dibromo-2,2,6,6-tetramethylpiperidin-4-one, Hydrobromide Technical Grade 90%

登记号

• CAS号: 19971-12-1
• PubChem SID: 162261111
• PubChem CID: 89251

理论计算性质

• Acid pKa: 15.793165
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.903145
• LogD (pH = 7.4): 2.7947361
• Log P: 2.8342454
• 摩尔折射率: 60.0282 cm^3
• 极化性: 23.854343 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - D425475

A useful synthetic intermediate.