{[7-(morpholin-4-yl)-2,3-dioxo-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-1-yl]methyl}phosphonic acid hydrate

• ChemBase编号: 154883
• 分子式: C14H17F3N3O7P
• 平均质量: 427.2696506
• 单一同位素质量: 427.07562119
• SMILES: c1c(c(cc2c1[nH]c(=O)c(=O)n2CP(=O)(O)O)N1CCOCC1)C(F)(F)F.O
• Canonical SMILES: O=c1[nH]c2cc(c(cc2n(c1=O)CP(=O)(O)O)N1CCOCC1)C(F)(F)F.O
• InChI: InChI=1S/C14H15F3N3O6P.H2O/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9;/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25);1H2
• InChIKey: RYQLMFHPDNKPKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-(morpholin-4-yl)-2,3-dioxo-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-1-yl]methyl}phosphonic acid hydrate
• IUPAC传统名: [7-(morpholin-4-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid hydrate
• 别名: Fanapanel; MPQX; [[3,4-Dihydro-7-(4-morpholinyl)-2,3-dioxo-6-(trifluoromethyl)-1(2H)-quinoxalinyl]methyl]-phosphonic acid hydrate; ZK 200775 hydrate

登记号

• MDL号: MFCD18452859
• PubChem SID: 162249021
• PubChem CID: 71312017

理论计算性质

• Acid pKa: 1.5436641
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.0802286
• LogD (pH = 7.4): -2.172682
• Log P: 0.21720628
• 摩尔折射率: 88.1046 cm^3
• 极化性: 31.89936 Å^3
• 极化表面积: 119.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL
• 外观: off-white to light brown powder

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C14H15F3N3O6P · xH2O

详细说明

Sigma Aldrich - Z4777

General description
ZK 200775 is a selective AMPA/kainite receptor antagonist with very low affinity for NMDA associated binding sites (Ki for CNQX binding site = 32 nM vs. 2.8 uM for DCKA binding site.) ZK 200775 displays superior PK and safety profiles in in vivo studies compared to quinoxalinedione antagonists such as NBQX, showing no effects on motor behavior or cardiac events at efficacious doses in rat. Additionally, unlike other quinoxalinediones, ZK 200775 is water soluble, making this a desirable tool compound for in vivo studies.