9H-purine-2,6-diamine

• ChemBase编号: 90781
• 分子式: C5H6N6
• 平均质量: 150.14134
• 单一同位素质量: 150.06539422
• SMILES: n1c[nH]c2c1c(nc(n2)N)N
• Canonical SMILES: Nc1nc(N)c2c(n1)[nH]cn2
• InChI: InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)
• InChIKey: MSSXOMSJDRHRMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9H-purine-2,6-diamine; 7H-purine-2,6-diamine
• IUPAC传统名: 1H-purine-2,6-diamine; 2,6-diaminopurine
• 别名: 2,6-二氨基嘌呤; 2,6-Diamino-9H-purine 97%; 2,6-Diaminopurine; 2-Aminoadenine; 2,6-Diaminopurine; 9H-Purine-2,6-diamine Sulfate Hydrate; 2-Aminoadenine Sulfate Hydrate; NSC 743 Sulfate Hydrate; SQ 21065 Sulfate Hydrate; 2,6-Diaminopurine Hemisulfate Hemihydrate

登记号

• CAS号: 1094-98-9; 1904-98-9; 69369-16-0
• EC号: 217-605-2
• MDL号: MFCD00071537; MFCD00213668
• Beilstein号: 9624
• 默克索引号: 142985
• PubChem SID: 162077512; 24854895
• PubChem CID: 30976
• CHEMBL: 388596
• Chemspider ID: 28738
• 维基百科标题: 2,6-Diaminopurine

理论计算性质

• Acid pKa: 9.76785
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6815877
• LogD (pH = 7.4): -0.682835
• Log P: -0.68115264
• 摩尔折射率: 41.2457 cm^3
• 极化性: 14.511582 Å^3
• 极化表面积: 106.5 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: 2.38 g/L @ 20°C in water; Clear Yellow Solution at 200 mg + 4 mL of Formic Acid
• 外观: Light Yellow Powder; White to yellow crystalline powder
• 熔点: >300 °C(lit.); 117-122 °C; ca 302°C
• 密度: 1.743 g/cm^3

安全信息

• RTECS编号: UO7524000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38-40; 68
• 安全公开号: 26-27-36/37/39; 36/37
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335-H351; H341
• GHS警示性声明: P261-P280-P305 + P351 + P338; P281-P201-P202-P308+P313-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C5H6N6

详细说明

Sigma Aldrich - 247847

包装
1, 5 g in glass bottle

Toronto Research Chemicals - D416700

2,6-Diaminopurine is an antagonist of naturally occurring purines.