4-amino-1,2-dihydro-1,3,5-triazin-2-one

• ChemBase编号: 67537
• 分子式: C3H4N4O
• 平均质量: 112.09006
• 单一同位素质量: 112.03851077
• SMILES: [nH]1c(=O)nc(N)nc1
• Canonical SMILES: Nc1nc(=O)[nH]cn1
• InChI: InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8)
• InChIKey: MFEFTTYGMZOIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-1,2-dihydro-1,3,5-triazin-2-one
• IUPAC传统名: 5-azacytosine
• 别名: 4-氨基-1,3,5-三嗪-2-酮; 5-氮杂胞嘧啶; 5-Azacytosine; 4-Amino-1H-[1,3,5]triazin-2-one; 2-Hydroxy-4-aminotriazine; 4-Amino-1,3,5-triazin-2-ol; 4-Amino-2-hydroxy-1,3,5-triazine; NSC 51100; NSC 54006; 5-Azacytosine; 4-Amino-1,3,5-triazin-2-one; 4-Amino-s-triazin-2(1H)-one; 6-Amino-1,3,5-triazin-2(1H)-one; 4-Amino-s-triazin-2-ol; 5-Aza Cytosine; 4-Amino-1,3,5-triazin-2(1H)-one

登记号

• CAS号: 931-86-2
• EC号: 213-242-9
• MDL号: MFCD00149402; MFCD00006033
• Beilstein号: 116378
• PubChem SID: 24847153; 162033272; 24888369
• PubChem CID: 19956

理论计算性质

• Acid pKa: 6.054953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.598543
• LogD (pH = 7.4): -2.3225734
• Log P: -1.5053818
• 摩尔折射率: 25.5969 cm^3
• 极化性: 9.472993 Å^3
• 极化表面积: 79.84 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
• 外观: White Solid
• 熔点: >280°C (dec.); >300 °C(lit.); >300°C

安全信息

• 保存条件: 0°C; -20°C Freezer
• 保存注意事项: IRRITANT; Irritant
• RTECS编号: XZ2854300
• 德国WGK号: 3
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• GHS警示性声明: P264-P270-P301+P312-P330-P501A
• 个人保护装置: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥95.0% (NT); 95+%; 98%; 98% (dry wt.), may cont. up to ca 7% water
• 级别: purum
• 杂质: ~5% water
• Empirical Formula (Hill Notation): C3H4N4O

详细说明

MP Biomedicals - 02105466

Crystalline

Sigma Aldrich - 855049

包装
5 g in glass bottle
Application
Reactant for:
• Enzymic synthesis of nucleoside analogs using immobilized 2′-deoxyribosyltransferase from Lactobacillus reuteri1
• Reactions with oxide radical ion2
• Potential antitumor and antiproliferative agent against human leukemia cells3

Sigma Aldrich - 11387

Application
Reactant for:
• Enzymic synthesis of nucleoside analogs using immobilized 2′-deoxyribosyltransferase from Lactobacillus reuteri1
• Reactions with oxide radical ion2
• Potential antitumor and antiproliferative agent against human leukemia cells3

Toronto Research Chemicals - A796375

Inhibits the growth of Escherichia coli.

参考文献

• Shapir, N., et al.: J. Bacteriol., 184, 5376 (2002)
• Hrdlicka, P., et al.: Bioorg. Med. Chem., 13, 1249 (2002)
• Krecmerova, M., et al.: J. Med. Chem., 50, 1069 (2002)