2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid dihydrochloride

• ChemBase编号: 44450
• 分子式: C21H27Cl3N2O3
• 平均质量: 461.80968
• 单一同位素质量: 460.10872577
• SMILES: N1(CCN(CC1)CCOCC(=O)O)C(c1ccc(cc1)Cl)c1ccccc1.Cl.Cl
• Canonical SMILES: OC(=O)COCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H
• InChIKey: PGLIUCLTXOYQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid dihydrochloride
• IUPAC传统名: cetirizine dihydrochloride
• 别名: [2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetic acid 二盐酸盐; Cetirizine 二盐酸盐; Cetirizine dihydrochloride; 2-(2-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid dihydrochloride; Virlix; Zyrtec®; [2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetic acid dihydrochloride; Cetirizine dihydrochloride; Cetirizin dihydrochloride; Zyrtec; Reactine; Cetirizine di hcl

登记号

• CAS号: 83881-52-1
• MDL号: MFCD00941428
• PubChem SID: 24889179; 162049213
• PubChem CID: 55182

理论计算性质

• Acid pKa: 3.596631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86074764
• LogD (pH = 7.4): 0.74475133
• Log P: 0.8598093
• 摩尔折射率: 106.8665 cm^3
• 极化性: 41.878716 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: >10 mg/mL
• 外观: white solid

安全信息

• 保存条件: -20°C
• 保存注意事项: IRRITANT
• RTECS编号: AG0980000
• 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
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

药理学性质

• 作用靶点: histamine receptor

产品相关信息

• 纯度: >99%; ≥98% (HPLC); ≥98.0% (HPLC)
• 成盐信息: 2 HCl; hydrochloride
• Empirical Formula (Hill Notation): C21H25ClN2O3 · 2HCl

详细说明

Selleck Chemicals - S1291

Research Area: Inflammation
Biological Activity:
Cetirizine Dihydrochloride, an antihistamine, is a major metabolite of hydroxyzine, and a racemic selective H1 receptor inverse agonist used in the treatment of allergies, hay fever, angioedema, and urticaria. [1]

Sigma Aldrich - C3618

Biochem/physiol Actions
Cetirizine hydrochloride is an orally active and selective H1-receptor antagonist. Antihistaminic; Piperazines. Non-sedating type histamine H1-receptor antagonist; major metabolite of hydroxyzine. Pharmacological activity resides primarily in the (R)-isomer.
法律信息
Zyrtec 注册商标 UCB Pharma, S.A.

参考文献

• http://en.wikipedia.org/wiki/Cetirizine