[(4-tert-butylphenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine hydrochloride

• ChemBase编号: 154606
• 分子式: C23H28ClN
• 平均质量: 353.92812
• 单一同位素质量: 353.19102758
• SMILES: CC(C)(C)c1ccc(cc1)CN(C)Cc1cccc2c1cccc2.Cl
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)C(C)(C)C.Cl
• InChI: InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H
• InChIKey: LJBSAUIFGPSHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-tert-butylphenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine hydrochloride
• IUPAC传统名: butenafine hydrochloride
• 别名: Scorba; Butenafine Hydrochloride; N-(p-tert-butylbenzyl)-N-methyl-1-naphthalenemethylamine hydrochloride; Butenafine hydrochloride; Mentax; N-[[4-(1,1-Dimethylethyl)phenyl]methyl]-N-methyl-1-naphthalenemethanamine hydrochloride; Butenafine hydrochloride; Butenafine HCl

登记号

• CAS号: 101827-46-7
• MDL号: MFCD00917064
• PubChem SID: 162248744
• PubChem CID: 443867

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.8725023
• LogD (pH = 7.4): 4.343121
• Log P: 6.173649
• 摩尔折射率: 104.3294 cm^3
• 极化性: 42.022823 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: DMSO; DMSO: ≥10 mg/mL; Methanol
• 外观: White Solid; white to off-white powder
• 熔点: 208-210°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: nwg
• 危险公开号: 21
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H312
• GHS警示性声明: P280
• 保存温度: room temp

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C23H27N · HCl

详细说明

Sigma Aldrich - B5188

Biochem/physiol Actions
Antifungal; squalene epoxidase inhibitor, inhibits the synthesis of ergosterol needed in fungal cell membranes.

Toronto Research Chemicals - B690195

An antifungal, used to control dermal fungal infections such as athletes foot and ring worm.

参考文献

• Kokjohn, K., et al.: Int. J. Dermatol., 42, 11 (2003)
• Sumikawa, M., et al.: J. Dermatol., 34, 456 (2003)