2-aminopyrimidine-4,6-diol

• ChemBase编号: 68062
• 分子式: C4H5N3O2
• 平均质量: 127.1014
• 单一同位素质量: 127.03817642
• SMILES: c1(nc(cc(n1)O)O)N
• Canonical SMILES: Oc1cc(O)nc(n1)N
• InChI: InChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H,(H4,5,6,7,8,9)
• InChIKey: AUFJTVGCSJNQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-aminopyrimidine-4,6-diol
• IUPAC传统名: 2-aminopyrimidine-4,6-diol
• 别名: 2-氨基-4,6-嘧啶二醇; 2-氨基-4,6-二羟基嘧啶; 2-Amino-6-hydroxy-4(3H)-pyrimidinone; 2-Amino-4,6-dioxypyrimidine; 4,6-Dihydroxy-2-aminopyrimidine; NSC 15920; NSC 18692; 2-Amino-4,6-dihydroxypyrimidine; 2-Amino-4,6-dihydroxypyrimidine; 2-Aminopyrimidine-4,6-diol; 2-Amino-4,6-pyrimidinediol; 2-aminopyrimidine-4,6-diol

登记号

• CAS号: 56-09-7
• EC号: 200-256-5
• MDL号: MFCD00006094
• Beilstein号: 510297
• PubChem SID: 24890936; 162033794
• PubChem CID: 66131

理论计算性质

• Acid pKa: 12.035489
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.48137408
• LogD (pH = 7.4): 0.48136994
• Log P: 0.48137993
• 摩尔折射率: 31.9575 cm^3
• 极化性: 11.02735 Å^3
• 极化表面积: 92.26 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: Aqueous Alkali
• 外观: White Solid
• 熔点: >300 °C(lit.); >300°C; >400°C

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: IRRITANT
• RTECS编号: UW7361000
• 德国WGK号: 1
• TSCA收录: false; 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ~90%; 95+%; 98%
• Empirical Formula (Hill Notation): C4H5N3O2

详细说明

MP Biomedicals - 02100613

Purity: Approx. 90%

Sigma Aldrich - A50401

包装
25, 100 g in poly bottle

Toronto Research Chemicals - A604930

Intermediate in the production of antimicrobial guanylsulfonamides.

参考文献

• Barrett, O., et al.: ChemBioChem., 7, 1882 (2006)
• Patel, P., et al.: Bioorg. Med. Chem. Lett., 17, 6610 (2006)
• Gasser, L., et al.: Environ. Sci. Technol., 41, 2445 (2006)
• Can be used catalytically as a ligand in combination with palladium acetate for the efficient Suzuki-Miyaura cross-coupling reaction of arylboronic acids with aryl halides: Synlett, 1897 (2005).