methyl 1-aminocyclopentane-1-carboxylate

• ChemBase编号: 117058
• 分子式: C7H13NO2
• 平均质量: 143.18362
• 单一同位素质量: 143.09462866
• SMILES: C(=O)(C1(N)CCCC1)OC
• Canonical SMILES: COC(=O)C1(N)CCCC1
• InChI: InChI=1S/C7H13NO2/c1-10-6(9)7(8)4-2-3-5-7/h2-5,8H2,1H3
• InChIKey: VLNNACMZTDZCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-aminocyclopentane-1-carboxylate
• IUPAC传统名: methyl 1-aminocyclopentane-1-carboxylate
• 别名: methyl 1-aminocyclopentanecarboxylate hydrocloride; 1-Amino-1-methoxycarbonyl-cyclopentan; Cycloleucine Methyl Ester; Methyl 1-Aminocyclopentanecarboxylate; NSC 26981; 1-Amino-1-cyclopentanecarboxylic Acid Methyl Ester; methyl 1-aminocyclopentane-1-carboxylate

登记号

• CAS号: 78388-61-1
• MDL号: MFCD03426284; MFCD03840364
• PubChem SID: 162102380
• PubChem CID: 231225

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5746436
• LogD (pH = 7.4): 0.095824175
• Log P: 0.58126754
• 摩尔折射率: 37.2255 cm^3
• 极化性: 15.197755 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Liquid
• 分配系数: 0.746
• 疏水性(logP): 0.624

产品相关信息

• 纯度: 95%
• 成盐信息: HCl

详细说明

Toronto Research Chemicals - A603545

This molecule can be incorporated into specific Cathepsin B inhibitors to increase their specificity.

参考文献

• Donkor, I.O., et al.: Bioorg. Med. Lett., 18, 4806 (2008)