methyl 1-aminocyclopropane-1-carboxylate hydrochloride

• ChemBase编号: 73991
• 分子式: C5H10ClNO2
• 平均质量: 151.5914
• 单一同位素质量: 151.04000625
• SMILES: NC1(CC1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1(N)CC1.Cl
• InChI: InChI=1S/C5H9NO2.ClH/c1-8-4(7)5(6)2-3-5;/h2-3,6H2,1H3;1H
• InChIKey: CHSDCWKLSHPKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-aminocyclopropane-1-carboxylate hydrochloride
• IUPAC传统名: methyl 1-aminocyclopropane-1-carboxylate hydrochloride
• 别名: 1-Aminocyclopropanecarboxylic acid methyl ester hydrochloride; Methyl 1-aminocyclopropanecarboxylate hydrochloride; ACC Methyl Ester Hydrochloride; Methyl 1-Aminocyclopropanecarboxylate Hydrochloride; 1-Aminocyclopropane-1-carboxylic Acid Methyl Ester Hydrochloride; Methyl 1-aminocyclopropanecarboxylate hydrochloride; 1-Aminocyclopropane-1-carboxylic acid methyl ester hydrochloride; Methyl 1-aminocyclopropane-1-carboxylate hydrochloride

登记号

• CAS号: 72784-42-0
• MDL号: MFCD00078879
• PubChem SID: 162038910; 24890910
• PubChem CID: 12760695

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.0238914
• LogD (pH = 7.4): -0.5315053
• Log P: -0.30786982
• 摩尔折射率: 28.0235 cm^3
• 极化性: 11.534429 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: Methanol; Water
• 外观: White Crystalline Solid
• 熔点: 173 - 175°C; 185-186°C; 185-186°C
• 疏水性(logP): -0.494

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 95+%; 98%

详细说明

Toronto Research Chemicals - A603600

It is used in pharmaceutical compositions.

参考文献

• Penin, F., et al.: Hepatology, 39, 5 (2004)
• Evans, K., et al.: Bioorg. Med. Chem. Lett., 16, 2205 (2004)
• Zhou, Y., et al.: Bioorg. Med. Chem. Lett., 18, 1419 (2004)