N-ethyl-N-(2-methylphenyl)but-2-enamide

• ChemBase编号: 150
• 分子式: C13H17NO
• 平均质量: 203.28018
• 单一同位素质量: 203.13101417
• SMILES: O=C(N(c1c(cccc1)C)CC)C=CC
• Canonical SMILES: CC=CC(=O)N(c1ccccc1C)CC
• InChI: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3
• InChIKey: DNTGGZPQPQTDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylphenyl)but-2-enamide; (2E)-N-ethyl-N-(2-methylphenyl)but-2-enamide
• IUPAC传统名: eurax; crotamitonum; crotamiton
• 商标名: Crotamitex; Crotan; Eurasil; Eurax; Eurax Cream; Eurax Lotion; Euraxil; Veteusan
• 别名: 克罗米通; N-乙基-邻巴豆酰甲基苯胺; Crotamiton; N-Ethyl-o-crotonotoluidide; Crotamitone; Crotaglin; Crotalgin; Crotamiton; trans-Crotalgin; trans-Crotamitex; N-Ethyl-o-crotonotoluidide; trans-Crotamitone; Crotonyl N-ethyl-o-toluidine; trans-N-Crotonyl-N-ethyl-o-toluidine; (2E)-N-Ethyl-N-(2-methylphenyl)-2-butenamide; trans-Crotamiton

登记号

• CAS号: 483-63-6; 124236-29-9
• EC号: 207-596-3
• MDL号: MFCD00026989
• PubChem SID: 24847834; 160963613; 46508599
• PubChem CID: 2883; 688020
• ATC码: QP53AX04
• CHEMBL: 1200709
• Chemspider ID: 599515
• DrugBank ID: DB00265
• KEGG ID: D01381
• 美国药典/FDA物质标识码: D6S4O4XD0H
• 维基百科标题: Crotamiton

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.0881793
• LogD (pH = 7.4): 3.0881796
• Log P: 3.0881796
• 摩尔折射率: 64.1479 cm^3
• 极化性: 24.114462 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.7
• LOG S: -2.76
• 溶解度: 3.53e-01 g/l

分子性质

理化性质

• 沸点: 153-155 °C/13 mmHg(lit.)
• 闪点: 113 °C; 235.4 °F
• 密度: 0.987 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.54(lit.)
• 疏水性(logP): 2.9

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: GQ7000000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/38-43; R:22
• 安全公开号: 26-36; S:36/37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H317-H319
• GHS警示性声明: P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

药理学性质

• 妊娠期药物分类: C

产品相关信息

• 纯度: 97%
• 简要说明: predominantly trans
• 线性分子式: CH3CH=CHCON(C2H5)C6H4CH3

详细说明

DrugBank - DB00265

• Drug Groups: approved
• Description: Crotamiton is a scabicidal and antipruritic agent available as a cream or lotion for topical use only. It is a colorless to slightly yellowish oil, having a faint amine-like odor. It is miscible with alcohol and with methanol.
• Indication: For eradication of scabies (Sarcoptes scabiei) and for symptomatic treatment of pruritic skin.
• Pharmacology: Crotamiton is usually used to treat pruritis (itching of the skin) caused by scabies or sunburn. Crotamiton relieves itching by producing what is called a counter-irritation. As crotamiton evaporates from the skin, it produces a cooling effect. This cooling effect helps to divert your body's attention away from the itching. Due to this cooling effect it is also effective for the relief of sunburn. The drug is also believed to kill scabies through an unknown mechanism.
• Affected Organisms: Humans and other mammals
• Absorption: 10 % absorbed when applied locally.
• References: Buffet M, Dupin N: Current treatments for scabies. Fundam Clin Pharmacol. 2003 Apr;17(2):217-25. [Pubmed]
• External Links: Wikipedia; RxList; Drugs.com

Sigma Aldrich - 128201

包装
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 128201.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - C818000

Crotamiton is an anti-parasitic agent. Crotamiton is used both as a scabicidal (for treating scabies) and as a general antipruritic.

参考文献

• Buffet M, Dupin N: Current treatments for scabies. Fundam Clin Pharmacol. 2003 Apr;17(2):217-25. Pubmed
• Buffet, M. et al.: Fund. Clin. Pharmacol., 17, 217 (2003)
• Lemke, T.L.: Foye’s Prin. Med. Chem., 6, 1084 (2003)
• Dika, E. et al.: Cutan. Ocular Toxicol., 25, 211 (2003)