tert-butyl 3-({[5-bromo-3-(dimethoxymethyl)pyridin-2-yl]oxy}methyl)pyrrolidine-1-carboxylate

• ChemBase编号: 44926
• 分子式: C18H27BrN2O5
• 平均质量: 431.32138
• 单一同位素质量: 430.11033397
• SMILES: c1(cnc(c(c1)C(OC)OC)OCC1CN(CC1)C(=O)OC(C)(C)C)Br
• Canonical SMILES: COC(c1cc(Br)cnc1OCC1CCN(C1)C(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C18H27BrN2O5/c1-18(2,3)26-17(22)21-7-6-12(10-21)11-25-15-14(16(23-4)24-5)8-13(19)9-20-15/h8-9,12,16H,6-7,10-11H2,1-5H3
• InChIKey: RATUHWCDWMSBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-({[5-bromo-3-(dimethoxymethyl)pyridin-2-yl]oxy}methyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-({[5-bromo-3-(dimethoxymethyl)pyridin-2-yl]oxy}methyl)pyrrolidine-1-carboxylate
• 别名: tert-Butyl 3-((5-bromo-3-(dimethoxymethyl)pyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((5-bromo-3-(dimethoxymethyl)pyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate

登记号

• MDL号: MFCD12922764
• PubChem SID: 162049689
• PubChem CID: 46737883

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1003268
• LogD (pH = 7.4): 3.1003315
• Log P: 3.1003315
• 摩尔折射率: 100.9185 cm^3
• 极化性: 39.514545 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 8
• 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

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C18H27BrN2O5

详细说明

Sigma Aldrich - ADE000701

Other Notes
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