3-{[5-(2,3-dichlorophenyl)-1H-1,2,3,4-tetrazol-1-yl]methyl}pyridine hydrate hydrochloride

• ChemBase编号: 154876
• 分子式: C13H12Cl3N5O
• 平均质量: 360.62628
• 单一同位素质量: 359.01074307
• SMILES: c1cc(c(c(c1)Cl)Cl)c1nnnn1Cc1cccnc1.O.Cl
• Canonical SMILES: Clc1c(Cl)cccc1c1nnnn1Cc1cccnc1.O.Cl
• InChI: InChI=1S/C13H9Cl2N5.ClH.H2O/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9;;/h1-7H,8H2;1H;1H2
• InChIKey: ZHFJJBAKSROKNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(2,3-dichlorophenyl)-1H-1,2,3,4-tetrazol-1-yl]methyl}pyridine hydrate hydrochloride
• IUPAC传统名: 3-{[5-(2,3-dichlorophenyl)-1,2,3,4-tetrazol-1-yl]methyl}pyridine hydrate hydrochloride
• 别名: 3-(5-(2,3-dichlorophenyl)-1H-tetrazol-1-yl)methyl pyridine hydrochloride hydrate; A-438079 hydrochloride hydrate

登记号

• MDL号: MFCD17215929
• PubChem SID: 162249014
• PubChem CID: 71312015

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9581017
• LogD (pH = 7.4): 3.0903108
• Log P: 3.092372
• 摩尔折射率: 100.7015 cm^3
• 极化性: 29.937609 Å^3
• 极化表面积: 56.49 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: H2O: ≥50 mg/mL
• 外观: light tan to tan powder

安全信息

• 保存条件: desiccated
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C13H9Cl2N5·HCl · xH2O

详细说明

Sigma Aldrich - A9736

Biochem/physiol Actions
A-438079 hydrochloride hydrate is a selective P2X7 purinoceptor antagonist in both human and rat with minimal activity at 75 different G-protein-coupled receptors, enzymes, transporters, and ion channels tested.