2-hydroxyethane-1-sulfonic acid; 6-methyl-7-nitro-5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 154742
• 分子式: C16H22N4O8S
• 平均质量: 430.43288
• 单一同位素质量: 430.11583468
• SMILES: Cc1c(cc2c(c1CN1CCCC1)[nH]c(=O)c(=O)[nH]2)[N+](=O)[O-].C(CS(=O)(=O)O)O
• Canonical SMILES: [O-][N+](=O)c1cc2[nH]c(=O)c(=O)[nH]c2c(c1C)CN1CCCC1.OCCS(=O)(=O)O
• InChI: InChI=1S/C14H16N4O4.C2H6O4S/c1-8-9(7-17-4-2-3-5-17)12-10(6-11(8)18(21)22)15-13(19)14(20)16-12;3-1-2-7(4,5)6/h6H,2-5,7H2,1H3,(H,15,19)(H,16,20);3H,1-2H2,(H,4,5,6)
• InChIKey: KFHUCRVOUVNJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxyethane-1-sulfonic acid; 6-methyl-7-nitro-5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-methyl-7-nitro-5-(pyrrolidin-1-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione sodium isethionate
• 别名: 1,4-Dihydro-6-methyl-7-nitro-5-(1-pyrrolodinemethyl)-2,3-quinoxaline 2-hydroxyethanesulfonic acid salt; PD-161989 2-hydroxyethanesulfonic acid salt; PD-161989 isethionate salt; PD-161989 2-Hydroxyethanesulfonate; 2-Hydroxyethanesulfonic Acid 1,4-Dihydro-6-methyl-7-nitro-5-(1-pyrrolidinylmethyl)-2,3-quinoxalinedione; PD-161989 2-Hydroxyethanesulfonate

登记号

• CAS号: 1262770-05-7; 186268-07-5(freebase)
• MDL号: MFCD18452848
• PubChem SID: 162248880
• PubChem CID: 71311958

理论计算性质

• Acid pKa: 9.900122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6846892
• LogD (pH = 7.4): 0.99863905
• Log P: 1.4322063
• 摩尔折射率: 83.3848 cm^3
• 极化性: 29.403072 Å^3
• 极化表面积: 107.26 Å^2
• 可自由旋转的化学键: 5
• 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 to off-white powder

安全信息

• 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): C14H16N4O4 · C2H6O4S

详细说明

Sigma Aldrich - PZ0144

Biochem/physiol Actions
PD-161989 is an AMPA receptor antagonist.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

Toronto Research Chemicals - P217660

PD-161989 is an AMPA receptor antagonist.

参考文献

• Smith, S., et al.: Eur. J. Pharmacol., 201, 179 (1991)
• Namba, T., et al.: Brain Res., 638, 36 (1991)