7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 103907
• 分子式: C9H12N4O3
• 平均质量: 224.21658
• 单一同位素质量: 224.09094026
• SMILES: Cn1c(=O)n(C)c2c(n(CCO)cn2)c1=O
• Canonical SMILES: OCCn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
• InChIKey: NWPRCRWQMGIBOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: etofylline; 7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• 别名: 7-(2-Hydroxyethyl)theophylline; 3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1H-purine-2,6-dione; 7-(2-Hydroxyethyl)-1,3-dimethylxanthine; 7-Theophyllineethanol; Aethophyllinum; Ascorphylline; Bio-phylline; Cordalin; Corophyllin-N; Dilaphyllin; Etophyllin; Etophylline; Frekaphyllin; Hydroxyethyltheophylline; KT 200G; NSC 113373; Oxphylline; Oxyethophylline; Oxyethyltheophylline; Oxyphyllin; Oxyphylline; Oxytheonyl; Phyllocormin N; Soluphylline; Etofylline; 1,3-Dimethyl-7-(2-hydroxyethyl)xanthine; 7-(β-Hydroxyethyl)theophylline; 1,3-Dimethyl-7-( β-hydroxyethyl-xanthine; 7-(β-HYDROXYETHYL)-THEOPHYLLINE; Theostat; Etofylline

登记号

• CAS号: 519-37-9
• EC号: 208-269-8
• MDL号: MFCD00055055
• PubChem SID: 24895836; 162091056
• PubChem CID: 1892

理论计算性质

• Acid pKa: 15.447594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2357477
• LogD (pH = 7.4): -1.2357476
• Log P: -1.2357476
• 摩尔折射率: 56.1235 cm^3
• 极化性: 20.37684 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; ethanol: moderately soluble (Solutions may be stored for several days at 4°C.); H2O: soluble (Solutions may be stored for several days at 4°C.); Methanol
• 外观: white solid; White Solid
• 熔点: 153-155°C; 161-163°C

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: XH5850000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22; R:22
• 安全公开号: 36; S:36/37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... ADORA2B(136)
• 生物活性机理: CNS-stimulant; Phosphodiesterase inhibitor; Prostaglandin antagonist; Purine antagonist

产品相关信息

• 应用领域: Cardiant; Diuretic; Vasodilator

详细说明

Sigma Aldrich - H9006

Application
Useful synthetic intermediate in the preparation of 7-substituted xanthines.
Biochem/physiol Actions
Pharmacological profile similar to theophylline.

Toronto Research Chemicals - E933200

An inhibitor of 3’,5’-Cyclic Nucleotide Phosphodiesterase. Therapeutically, this compound has diuretic, muscle relaxant, bronchial dilation and CNS stimulant activities.

参考文献

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