(2H3)methyl(naphthalen-1-ylmethyl)[(2E)-3-phenylprop-2-en-1-yl]amine hydrochloride

• ChemBase编号: 174909
• 分子式: C21H22ClN
• 平均质量: 323.85908
• 单一同位素质量: 323.14407739
• SMILES: c12c(cccc1CN(C/C=C/c1ccccc1)C)cccc2.Cl
• Canonical SMILES: CN(Cc1cccc2c1cccc2)C/C=C/c1ccccc1.Cl
• InChI: InChI=1S/C21H21N.ClH/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20;/h2-15H,16-17H2,1H3;1H/b11-8+
• InChIKey: OLUNPKFOFGZHRT-YGCVIUNWSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)methyl(naphthalen-1-ylmethyl)[(2E)-3-phenylprop-2-en-1-yl]amine hydrochloride
• IUPAC传统名: (^2H₃)methyl(naphthalen-1-ylmethyl)[(2E)-3-phenylprop-2-en-1-yl]amine hydrochloride
• 别名: E)-N-(Methyl-d3)-N-(3-phenyl-2-propen-1-yl)-1-naphthalenemethanamine Hydrochloride; (E)-N-Cinnamyl-N-(methyl-d3)-1-naphthalenemethanamine Hydrochloride; AW 105-843-d3; Exoderil-d3; Naftifungin-d3; Naftin-d3; SN 105-843-d3; Naftifine-d3 Hydrochloride

登记号

• PubChem SID: 164230819
• PubChem CID: 71750894

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0022733
• LogD (pH = 7.4): 3.5597782
• Log P: 5.238508
• 摩尔折射率: 95.9821 cm^3
• 极化性: 38.28095 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol; Water
• 外观: White to Off-White Solid
• 熔点: 172-174°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N213102

Labelled Naftifine (N213100). Antimycotic allylamine. An antifungal (topical) agent.

参考文献

• Georgopoulos, A., et al.: Antimicrob. Ag. Chemother., 19, 386 (1981)
• Meingassner, J.C., et al.: J. Invest. Dermatol., 77, 444 (1981)
• Paltauf, F., et al.: Biochim Biophys. Acta, 712, 268 (1981)
• Aggarwal, D., et al.: J. Pharm. Pharmacol., 56, 1509 (2004)