9-methyl-9H-purin-6-amine

• ChemBase编号: 149248
• 分子式: C6H7N5
• 平均质量: 149.15328
• 单一同位素质量: 149.07014525
• SMILES: Cn1cnc2c1ncnc2N
• Canonical SMILES: Nc1ncnc2c1ncn2C
• InChI: InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)
• InChIKey: WRXCXOUDSPTXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-9H-purin-6-amine
• IUPAC传统名: n-methyl-adenine
• 别名: 9-甲基腺嘌呤; 9-Methyl-9H-purin-6-amine; 6-Amino-9-methylpurine; 9-Methyl-9H-adenine; 9-Methyladenine; N 838; N9-Methyladenine; NSC 7843; 6-Amino-9-methylpurine(9-Methyl Adenine); 9-Methyladenine

登记号

• CAS号: 700-00-5
• MDL号: MFCD00047232
• PubChem SID: 162243416; 24878931
• PubChem CID: 69689

理论计算性质

• Acid pKa: 18.597984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46652108
• LogD (pH = 7.4): -0.30976164
• Log P: -0.30733666
• 摩尔折射率: 41.496 cm^3
• 极化性: 15.113458 Å^3
• 极化表面积: 69.62 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; Water
• 外观: Off-White too Pale Yellow Solid
• 熔点: >300°C; 300-305 °C(lit.)

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: rat ... Adora1(29290), Adora2a(25369)

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C6H7N5

详细说明

Sigma Aldrich - 547328

包装
250 mg in glass bottle

Toronto Research Chemicals - A617450

A receptor adenine derivative binding membrane brain animal cell line.

参考文献

• Camaioni, E., et al.: Bioorg. Med. Chem., 6, 523 (1998)
• Kelly, M., et al.: Br. J. Pharmacol., 125, 979 (1998)
• Redzic, Z., et al.: Brain Res., 888, 66 (1998)
• Levy, D., et al.: J. Med. Chem., 46, 2177 (1998)