2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline hydrochloride

• ChemBase编号: 152199
• 分子式: C14H21Br2ClN2
• 平均质量: 412.59094
• 单一同位素质量: 409.97600036
• SMILES: CN(Cc1cc(cc(c1N)Br)Br)C1CCCCC1.Cl
• Canonical SMILES: Brc1cc(CN(C2CCCCC2)C)c(c(c1)Br)N.Cl
• InChI: InChI=1S/C14H20Br2N2.ClH/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17;/h7-8,12H,2-6,9,17H2,1H3;1H
• InChIKey: UCDKONUHZNTQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline hydrochloride
• IUPAC传统名: bromhexine hydrochloride
• 别名: 2-氨基-3,5-二溴-N-环己基-N-甲基苄胺 盐酸盐; N-(2-氨基-3,5-二溴苄基)-N-甲基环己胺 盐酸盐; 溴苄环己铵 盐酸盐; 溴己新 盐酸盐; 2-Amino-3,5-dibromo-N-cyclohexyl-N-methylbenzylamine hydrochloride; N-(2-Amino-3,5-dibromobenzyl)-N-methylcyclohexylamine hydrochloride; Bromohexine hydrochloride; Bromhexine hydrochloride; 2-Amino-3,5-dibromo-N-cyclohexyl-N-methylbenzenemethanamine Hydrochloride; 3,5-Dibromo-Nα-cyclohexyl-Nα-methyltoluene-α,2-diamine Monohydrochloride; Auxit; Bisolvon; Bisolvon Hydrochloride; N-Cyclohexyl-N-methyl-N-(2-amino-3,5-dibromobenzyl)ammonium chloride; Ophtosol; Quentan; Bromhexine Hydrochloride; Bromhexine HCl

登记号

• CAS号: 611-75-6
• EC号: 210-280-8
• MDL号: MFCD00056626
• Beilstein号: 4848376
• PubChem SID: 162246344
• PubChem CID: 5702220

理论计算性质

• Acid pKa: 19.887215
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0916153
• LogD (pH = 7.4): 2.5093527
• Log P: 4.4224925
• 摩尔折射率: 85.5609 cm^3
• 极化性: 32.566666 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 237-239°C (dec.)

安全信息

• 保存条件: Refrigerator
• RTECS编号: XS9950000
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: ≥98.0% (AT)
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C14H20Br2N2 · HCl

详细说明

Sigma Aldrich - 17343

包装
25 g in poly bottle

Toronto Research Chemicals - B678600

Expectorant; mucolytic.

参考文献

• Goicoechea, H., et al.: Talanta, 49, 793 (1999)
• Ribone, M., et al.: J. Pharm. Biomed. Anal., 23, 591 (1999)