8,9-dichloro-1H,2H,3H,4H,4aH,5H,6H-piperazino[1,2-a]quinoxalin-5-one hydrochloride

• ChemBase编号: 154275
• 分子式: C11H12Cl3N3O
• 平均质量: 308.59148
• 单一同位素质量: 307.00459506
• SMILES: c1c2c(cc(c1Cl)Cl)N1CCNCC1C(=O)N2.Cl
• Canonical SMILES: O=C1Nc2cc(Cl)c(cc2N2C1CNCC2)Cl.Cl
• InChI: InChI=1S/C11H11Cl2N3O.ClH/c12-6-3-8-9(4-7(6)13)16-2-1-14-5-10(16)11(17)15-8;/h3-4,10,14H,1-2,5H2,(H,15,17);1H
• InChIKey: YPNWSZJDAKOUAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8,9-dichloro-1H,2H,3H,4H,4aH,5H,6H-piperazino[1,2-a]quinoxalin-5-one hydrochloride
• IUPAC传统名: 8,9-dichloro-1H,2H,3H,4H,4aH,6H-piperazino[1,2-a]quinoxalin-5-one hydrochloride
• 别名: 8,9-Dichloro-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5(6H)-one hydrochloride; WAY 161503 hydrochloride

登记号

• CAS号: 276695-22-8
• MDL号: MFCD06411596
• PubChem SID: 162248414
• PubChem CID: 21976692

理论计算性质

• Acid pKa: 12.700139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5986529
• LogD (pH = 7.4): 1.1356292
• Log P: 1.9044464
• 摩尔折射率: 68.9008 cm^3
• 极化性: 25.777506 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL
• 外观: white to off-white powder

安全信息

• 保存条件: desiccated
• 德国WGK号: nwg
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C11H11Cl2N3O · HCl

详细说明

Sigma Aldrich - W0270

Biochem/physiol Actions
The 5-HT2C receptors have been implicated in conditions including obesity, anxiety, depression, OCD, schizophrenia, migraine, nociception and erectile dysfunction.