2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid

• ChemBase编号: 119139
• 分子式: C9H10N4O4
• 平均质量: 238.2001
• 单一同位素质量: 238.07020482
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
• InChIKey: HCYFGRCYSCXKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid
• IUPAC传统名: acefylline; 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid
• 别名: 茶碱-7-乙酸; 1,3-二甲基黄嘌呤-7-乙酸; 茶碱乙酸; 2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid; Acefylline; 1,3-Dimethylxanthin-7-ylacetic acid; Theophylline-7-acetic acid; Aminodal; Stenofillina; Acefylline; 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic Acid; 7-(Carboxymethyl)theophylline; 7-Theophyllineacetic Acid; 7-Theophyllinylacetic Acid; Acefylline; Acephylline; Carboxymethyltheophylline; N-7-Theophyllineacetic Acid; NSC 52996; Theophyllineacetic Acid; Theophylline-7-acetic Acid; 1,3-Dimethylxanthine-7-acetic acid; Theophylline-7-acetic acid

登记号

• CAS号: 652-37-9
• EC号: 211-490-2
• MDL号: MFCD00022832
• Beilstein号: 279221
• 默克索引号: 1424
• PubChem SID: 162102610; 24889080
• PubChem CID: 69550
• CHEMBL: 70246
• Chemspider ID: 62754
• 美国药典/FDA物质标识码: M494UE2YEP
• 维基百科标题: Acefylline

理论计算性质

• Acid pKa: 3.2622647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2863145
• LogD (pH = 7.4): -4.501496
• Log P: -1.0676622
• 摩尔折射率: 55.9158 cm^3
• 极化性: 20.458141 Å^3
• 极化表面积: 95.74 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
• 外观: White Solid
• 熔点: 268-270°C; 268-272°C

安全信息

• 保存条件: Refrigerator
• RTECS编号: UO7451300
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 22-36/37/38; 36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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: Fatty acid metabolism inhibitor; Glucose transport blocker; Lipoprotein lipase inhibitor; Triglyceride lipase activator

产品相关信息

• 纯度: ≥99.0% (T); 98%
• 应用领域: Bronchodilator; Spasmolytic, cardiotonic, diuretic and smooth muscle relaxant
• Empirical Formula (Hill Notation): C9H10N4O4

详细说明

Sigma Aldrich - 88310

包装
100 g in poly bottle

Toronto Research Chemicals - T343860

A xanthine derivative with bronchodilator activity. Typically combined as salt component with other medications such as Ambroxol to treat bronchial and pulmonary diseases.

参考文献

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