2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid hydrochloride

• ChemBase编号: 70514
• 分子式: C32H40ClNO4
• 平均质量: 538.1173
• 单一同位素质量: 537.26458645
• SMILES: C(=O)(C(C)(C)c1ccc(cc1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O)O.Cl
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O)(C)C.Cl
• InChI: InChI=1S/C32H39NO4.ClH/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);1H
• InChIKey: RRJFVPUCXDGFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid hydrochloride
• IUPAC传统名: fexofenadine hydrochloride
• 别名: 2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid hydrochloride; 4-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-α,α-dimethylbenzeneacetic Acid Hydrochloride; Carboxyterfenadine Hydrochloride; Terfenadinecarboxylate Hydrochloride; Alernex; Allegra; Feksine; Fexadyne; Fexo; Fexofen; MDL 16455A; Telfast; Telfast BD; Vivafeks; Fexofenadine Hydrochloride; Fexofenadine HCl; Fexofenidine hydrochloride; MDL 16455 hydrochloride; Terfenidine carboxylate hydrochloride; Fexofenadine hydrochloride; 2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid hydrochloride

登记号

• CAS号: 153439-40-8
• MDL号: MFCD00865710
• PubChem SID: 24278447; 162036229
• PubChem CID: 63002

理论计算性质

• Acid pKa: 4.040438
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9300497
• LogD (pH = 7.4): 2.9334483
• Log P: 2.938501
• 摩尔折射率: 147.9846 cm^3
• 极化性: 57.84285 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble ≥5 mg/mL; Methanol
• 外观: Off-White Solid; white to beige powder
• 熔点: 190-192°C
• 疏水性(logP): 1.957

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 作用靶点: Histamine Receptor
• 相关基因信息: human ... HRH1(3269)

产品相关信息

• 纯度: >98% (HPLC); 95%; 95+%; 97%
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C32H39NO4 · HCl

详细说明

Sigma Aldrich - F9427

Biochem/physiol Actions
Fexofenadine is a non-sedating H1 histamine receptor antagonist.

Toronto Research Chemicals - F322490

The active metabolite of Terfenadine (T114500), a H1-histamine receptor antagonist.

参考文献

• Pratt, E., et al.: Diabet Med., 18, 515 (2001)
• Mizutani, N., et al.: J. Pharmacol. Sci., 93, 437 (2001)
• Scadding, G., et al.: Clin. Drug Invest., 25, 153 (2001)
• Asai, M., et al.: N. Engl. J. Med., 354, 307 (2001)