methyl 6-hydroxy-5-nitropyridine-3-carboxylate

• ChemBase编号: 89171
• 分子式: C7H6N2O5
• 平均质量: 198.13294
• 单一同位素质量: 198.0276713
• SMILES: n1cc(cc(c1O)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: [O-][N+](=O)c1cc(cnc1O)C(=O)OC
• InChI: InChI=1S/C7H6N2O5/c1-14-7(11)4-2-5(9(12)13)6(10)8-3-4/h2-3H,1H3,(H,8,10)
• InChIKey: ILGFGEIQCLRIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-hydroxy-5-nitropyridine-3-carboxylate
• IUPAC传统名: methyl 6-hydroxy-5-nitropyridine-3-carboxylate
• 别名: 6-羟基-5-硝基烟酸甲酯; 甲基6-羟基-5-硝基烟酸酯; 6-羟基-5-硝基吡啶-3-甲酸甲酯; Methyl 6-hydroxy-5-nitropyridine-3-carboxylate; 2-Hydroxy-5-(methoxycarbonyl)-3-nitropyridine; Methyl 6-hydroxy-5-nitronicotinate; 6-Hydroxy-5-nitro-3-carbonsäure-methylester; 6-Hydroxy-5-nitronicotinic acid methyl ester; Methyl 6-hydroxy-5-nitronicotinate; Methyl 6-hydroxy-5-nitropyridine-3-carboxylate

登记号

• CAS号: 222970-61-8
• MDL号: MFCD10699641
• Beilstein号: 195801
• PubChem SID: 162076054
• PubChem CID: 15906357

理论计算性质

• Acid pKa: 7.5325303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98599756
• LogD (pH = 7.4): 0.75657344
• Log P: 0.98992676
• 摩尔折射率: 45.5455 cm^3
• 极化性: 16.588049 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 214-216°C

安全信息

• 保存注意事项: Harmful/Irritant/Corrosive/Store under Argon
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

产品相关信息

• 纯度: ≥96.5% (HPLC); 97%
• Empirical Formula (Hill Notation): C7H6N2O5

详细说明

Sigma Aldrich - 669784

包装
5 g in glass bottle