2-methyl-4-nitropyridin-1-ium-1-olate

• ChemBase编号: 6992
• 分子式: C6H6N2O3
• 平均质量: 154.12344
• 单一同位素质量: 154.03784206
• SMILES: [N+](=O)([O-])c1cc([n+]([O-])cc1)C
• Canonical SMILES: [O-][N+](=O)c1cc[n+](c(c1)C)[O-]
• InChI: InChI=1S/C6H6N2O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3
• InChIKey: FTTIAVRPJGCXAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-nitropyridin-1-ium-1-olate; 2-methyl-4-nitro-1$l^{5}-pyridin-1-one
• IUPAC传统名: 2-methyl-4-nitropyridin-1-ium-1-olate; 2-methyl-4-nitro-1$l^{5}-pyridin-1-one
• 别名: 4-硝基-2-甲基吡啶 N-氧化物; 4-硝基-2-甲基吡啶-N-氧化物; 2-Methyl-4-nitropyridinium-1-olate; 4-Nitro-2-picoline N-oxide; 2-Methyl-4-nitropyridine N-oxide; 2-Methyl-4-nitropyridine 1-oxide; 4-Nitro-2-picoline-N-oxide; 4-Nitro-2-picoline N-oxide; 2-methyl-4-nitropyridin-1-ium-1-olate; 4-Nitro-2-methylpyridine 1-Oxide; 4-Nitro-α-picoline N-Oxide; NSC 27962; 4-NITRO-2-PICOLINE N-OXIDE

登记号

• CAS号: 5470-66-6
• EC号: 000-000-0
• MDL号: MFCD00014625
• Beilstein号: 135501
• PubChem SID: 24868982; 160970299
• PubChem CID: 95291

理论计算性质

• Acid pKa: 18.455158
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38149267
• LogD (pH = 7.4): -0.38149142
• Log P: -0.38149142
• 摩尔折射率: 38.3749 cm^3
• 极化性: 13.6497345 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Yellow Solid; yellow to light orange
• 熔点: 150-152°C; 154-156°C; 154-158°C; 155-159 °C(lit.); 155-159°C; 158 - 159°C
• 疏水性(logP): 0.282

安全信息

• 保存注意事项: Harmful/Irritant/Carcinogenic/Mutagenic/Store under Argon; IRRITANT
• RTECS编号: UT5710000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38-40; 36/37/38-68
• 安全公开号: 22-26-36; 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335-H351; H341-H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6N2O3

详细说明

MP Biomedicals - 02155921

Yellow to light orange powder.

MP Biomedicals - 05224996

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 454850

包装
5, 25 g in glass bottle

Toronto Research Chemicals - M325630

A nitroheterocyclic compound and its potential suitability as radiosensitizer for cancer radiotherapy.

参考文献

• Walton, M., et al.: Biochem. Pharmacol., 36, 887 (1987)
• Brown, J., et al.: Cancer Res., 59, 5863 (1987)