(Z)-N'-hydroxypyrazine-2-carboximidamide

• ChemBase编号: 41560
• 分子式: C5H6N4O
• 平均质量: 138.12734
• 单一同位素质量: 138.05416083
• SMILES: C(=N\O)(/c1nccnc1)\N
• Canonical SMILES: N/C(=N\O)/c1cnccn1
• InChI: InChI=1S/C5H6N4O/c6-5(9-10)4-3-7-1-2-8-4/h1-3,10H,(H2,6,9)
• InChIKey: QZHJCRJEMIFNNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N'-hydroxypyrazine-2-carboximidamide; N'-hydroxypyrazine-2-carboximidamide
• IUPAC传统名: (Z)-N'-hydroxypyrazine-2-carboximidamide; N'-hydroxypyrazine-2-carboximidamide
• 别名: 吡嗪-2-甲胺肟; N-Hydroxy-2-pyrazinecarboxamidine; Pyrazine-2-carboxamidoxime; Pyrazine-2-amidoxime; N'-Hydroxy-2-pyrazinecarboximidamide; Pyrazine-2-carboxamidoxime 97%; N'-hydroxypyrazine-2-carboximidamide

登记号

• CAS号: 51285-05-3
• MDL号: MFCD02258397; MFCD00052150
• PubChem SID: 162046323
• PubChem CID: 6346469

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 8.916636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.159145
• LogD (pH = 7.4): -1.1719273
• Log P: -1.158962
• 摩尔折射率: 34.3944 cm^3
• 极化性: 12.985464 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 1

分子性质

理化性质

• 熔点: 180-185 °C; 182 - 184°C; 183 - 185 °C; 183-185°C
• 分配系数: -0.84347
• 疏水性(logP): -2.656

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 有毒(Toxic) (T); 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 25-37/38-41; 36/37/38
• 安全公开号: 26-37; 26-39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H315-H318-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501

产品相关信息

• 纯度: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H6N4O

详细说明

Sigma Aldrich - 750328

包装
1 g in glass bottle