trisodium 4-[(E)-2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonatooxy)methyl]pyridin-2-yl}diazen-1-yl]benzoate

• ChemBase编号: 133326
• 分子式: C15H11N3Na3O8P
• 平均质量: 461.206211
• 单一同位素质量: 460.9976838
• SMILES: Cc1c(c(c(c(n1)/N=N/c1ccc(cc1)C(=O)[O-])COP(=O)([O-])[O-])C=O)O.[Na+].[Na+].[Na+]
• Canonical SMILES: O=Cc1c(COP(=O)([O-])[O-])c(/N=N/c2ccc(cc2)C(=O)[O-])nc(c1O)C.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C15H14N3O8P.3Na/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22;;;/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25);;;/q;3*+1/p-3/b18-17+
• InChIKey: VCUDBCPCDKEAKO-GLCFPVLVSA-K

名称和登记号

名称

• IUPAC标准名: trisodium 4-[(E)-2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonatooxy)methyl]pyridin-2-yl}diazen-1-yl]benzoate
• IUPAC传统名: trisodium 4-[(E)-2-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonatooxy)methyl]pyridin-2-yl}diazen-1-yl]benzoate
• 别名: MRS 2159

登记号

• MDL号: MFCD03457616
• PubChem SID: 24278569; 162227603
• PubChem CID: 9604977

理论计算性质

• Acid pKa: 1.5582931
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): -1.2549021
• LogD (pH = 7.4): -4.145829
• Log P: 2.712899
• 摩尔折射率: 105.2287 cm^3
• 极化性: 34.015793 Å^3
• 极化表面积: 187.46 Å^2
• 可自由旋转的化学键: 7
• 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: solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... P2RX1(5023)

产品相关信息

• 纯度: >98% (HPLC)

详细说明

Sigma Aldrich - M7684

Biochem/physiol Actions
P2X1 purinoceptor antagonist.
Legal Information
Sold under license from the National Institutes of Health