6-hydroxy-5-nitropyridine-3-carboxylic acid

• ChemBase编号: 24237
• 分子式: C6H4N2O5
• 平均质量: 184.10636
• 单一同位素质量: 184.01202124
• SMILES: c1(c(ncc(c1)C(=O)O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cnc1O)C(=O)O
• InChI: InChI=1S/C6H4N2O5/c9-5-4(8(12)13)1-3(2-7-5)6(10)11/h1-2H,(H,7,9)(H,10,11)
• InChIKey: VJMXJGVEVASJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-5-nitropyridine-3-carboxylic acid
• IUPAC传统名: 6-hydroxy-5-nitropyridine-3-carboxylic acid
• 别名: 2-羟基-3-硝基吡啶-5-羧酸; 6-羟基-5-硝基烟酸; 6-Hydroxy-5-nitronicotinic acid; 6-Hydroxy-5-nitropyridine-3-carboxylic acid; 6-Hydroxy-5-nitronicotinic acid 97%; 6-Hydroxy-5-nitronicotinic acid; 6-Hydroxy-5-nitropyridine-3-carboxylic acid

登记号

• CAS号: 6635-31-0
• MDL号: MFCD02180840
• Beilstein号: 177986
• PubChem SID: 160987544
• PubChem CID: 243019

理论计算性质

• Acid pKa: 3.7244616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1313837
• LogD (pH = 7.4): -2.6736138
• Log P: 0.6440327
• 摩尔折射率: 40.7764 cm^3
• 极化性: 14.571634 Å^3
• 极化表面积: 116.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 269-271°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37
• 安全公开号: 26
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C6H4N2O5

详细说明

Sigma Aldrich - 669679

包装
1 g in poly tube
5 g in poly bottle