1-ethyl-1-methyl-1λ4-piperidin-3-yl 2-hydroxy-2,2-diphenylacetate hydrobromide

• ChemBase编号: 153498
• 分子式: C22H29BrNO3
• 平均质量: 435.37456
• 单一同位素质量: 434.13308079
• SMILES: CC[N]1(CCCC(C1)OC(=O)C(c1ccccc1)(c1ccccc1)O)C.Br
• Canonical SMILES: CC[N]1(C)CCCC(C1)OC(=O)C(c1ccccc1)(c1ccccc1)O.Br
• InChI: InChI=1S/C22H28NO3.BrH/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3;1H
• InChIKey: PRMDDJWOUVPRIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-methyl-1λ^4-piperidin-3-yl 2-hydroxy-2,2-diphenylacetate hydrobromide
• IUPAC传统名: 1-ethyl-1-methyl-1λ^4-piperidin-3-yl 2-hydroxy-2,2-diphenylacetate hydrobromide
• 别名: Benzilic acid 1-ethylpiperidin-3-yl ester methobromide; Pipenzolate bromide

登记号

• CAS号: 125-51-9
• EC号: 204-741-2
• MDL号: MFCD00079275
• PubChem SID: 162247637; 24898645
• PubChem CID: 16219868

理论计算性质

• Acid pKa: 11.048733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.62170124
• LogD (pH = 7.4): -0.6217974
• Log P: -0.6217
• 摩尔折射率: 114.1437 cm^3
• 极化性: 40.447376 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: TN5425000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 燃烧残渣: ≤0.1%
• 杂质: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter
• 痕量阳离子: Al: ≤0.0005%; Ca: ≤0.005%; Cu: ≤0.0005%; Fe: ≤0.002%; K: ≤0.005%; Mg: ≤0.001%; Na: ≤0.01%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• 痕量阴离子: sulfate (SO42-): ≤0.05%
• 产品线: BioXtra
• 线性分子式: C22H28NO3Br