7-{2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 153235
• 分子式: C19H23ClN6O2
• 平均质量: 402.87792
• 单一同位素质量: 402.15710169
• SMILES: Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCN1CCN(CC1)c1ccccc1Cl
• Canonical SMILES: Clc1ccccc1N1CCN(CC1)CCn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C19H23ClN6O2/c1-22-17-16(18(27)23(2)19(22)28)26(13-21-17)12-9-24-7-10-25(11-8-24)15-6-4-3-5-14(15)20/h3-6,13H,7-12H2,1-2H3
• InChIKey: NIDVDYQCGWISJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 7-{2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl}-1,3-dimethylpurine-2,6-dione
• 别名: 7-[2-[4-(2-Chlorophenyl)piperazinyl]ethyl]-1,3-dimethylxanthine; 1H-Purine-2,6-dione, 7-[2-[4-(2-chlorophenyl)-1-piperazinyl]ethyl]-3,7-dihydro-1,3-dimethyl-; KMUP-1

登记号

• CAS号: 81996-46-5
• MDL号: MFCD18632548
• PubChem SID: 162247374
• PubChem CID: 10453764

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40404978
• LogD (pH = 7.4): 1.6965724
• Log P: 1.8152834
• 摩尔折射率: 109.2037 cm^3
• 极化性: 40.412575 Å^3
• 极化表面积: 64.92 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: ≥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: 25-36/37/38
• 安全公开号: 36-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H23ClN6O2

详细说明

Sigma Aldrich - K3894

Biochem/physiol Actions
KMUP-1 is a soluble guanylyl cyclase activator and PDE inhibitor.