methyl(naphthalen-2-ylmethyl)amine

• ChemBase编号: 174012
• 分子式: C12H13N
• 平均质量: 171.23832
• 单一同位素质量: 171.10479942
• SMILES: c12c(ccc(c1)CNC)cccc2
• Canonical SMILES: CNCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H13N/c1-13-9-10-6-7-11-4-2-3-5-12(11)8-10/h2-8,13H,9H2,1H3
• InChIKey: SSNISTUBYRMYDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(naphthalen-2-ylmethyl)amine
• IUPAC传统名: methyl(naphthalen-2-ylmethyl)amine
• 别名: N-Methyl-2-naphthalenemethanamine; Methyl(naphthalen-2-ylmethyl)amine; N-Methyl-N-(2-naphthylmethyl)amine; N-Methyl-N-[(naphthalen-2-yl)methyl]amine; Methyl-2-naphthalenemethylamine; N-methyl-N-(2-naphthylmethyl)amine

登记号

• CAS号: 76532-33-7
• MDL号: MFCD06366264
• PubChem SID: 164229922
• PubChem CID: 541935

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.68079966
• LogD (pH = 7.4): 0.2165857
• Log P: 2.5210714
• 摩尔折射率: 55.7562 cm^3
• 极化性: 23.2424 Å^3
• 极化表面积: 12.03 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

• 熔点: 230 - 232°C
• 疏水性(logP): 2.684

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - M323145

An intermediate in the preparation of detoxification inhibitors of the crucifer phytoalexin Brassinin, as potential fungicides against Leptosphaeria maculans.

参考文献

• Gaspari, P., et al.: J. Med. Chem., 49, 684 (2006)
• Pedras, M., et al.: Bioorg. Med. Chem., 14, 714 (2006)