5-nitroquinolin-8-ol

• ChemBase编号: 1230
• 分子式: C9H6N2O3
• 平均质量: 190.15554
• 单一同位素质量: 190.03784206
• SMILES: Oc1c2ncccc2c([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1cccn2)O
• InChI: InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
• InChIKey: RJIWZDNTCBHXAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-nitroquinolin-8-ol
• IUPAC传统名: nitroxoline
• 商标名: Noxin; Noxibiol; Galinok; Isinok; Nicene forte
• 别名: 5-硝基-8-羟基喹啉; 8-羟基-5-硝基喹啉; 5-Nitrox; 5-Nitroxine; 5-NOK; Nitroxolina [inn-spanish]; Nitroxolinum [inn-latin]; 5-Nitroks; Nitroxoline; 5-Nitroquinolin-8-ol; 8-Hydroxy-5-nitroquinoline 97%; 5-Nitro-8-quinolinol; 8-Hydroxy-5-nitroquinoline; 5-NITRO-8-HYDROXYQUINOLINE; 5-(Hydroxyl[oxido]amino)-8-hydroxyquinoline; 5-Nitro-8-oxychinoline; 5-Nitro-8-oxyquinoline; 5NOK; 8-Hydroxy-5-nitroquinoline; A 82; BAS 58; NSC 74947; NSC 74948; Nibiol; Nitroxolin; Nitroxoline; Noxibiol

登记号

• CAS号: 4008-48-4
• EC号: 223-662-4
• MDL号: MFCD00006791
• 默克索引号: 146655
• PubChem SID: 24848465; 160964690; 46505497
• PubChem CID: 19910

理论计算性质

JChem

• Acid pKa: 6.8931537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7498512
• LogD (pH = 7.4): 1.1540734
• Log P: 1.7673193
• 摩尔折射率: 48.2807 cm^3
• 极化性: 19.421053 Å^3
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.9
• LOG S: -1.84
• 溶解度: 2.73e+00 g/l

分子性质

理化性质

• 熔点: 177-182°C; 181-183 °C(lit.); 181-183°C
• 疏水性(logP): 1.99 [HANSCH,C ET AL. (1995)]

安全信息

• 保存注意事项: Toxic/Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon
• RTECS编号: VC8225000
• 欧盟危险性物质标志: 有毒(Toxic) (T); X
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-36/37/38; 23/24/25-36/37/38
• 安全公开号: 26-36/37; 26-36-45
• TSCA收录: 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H311-H315-H319-H331-H335; H302-H315-H319-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338-P311; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: 96%
• Empirical Formula (Hill Notation): C9H6N2O3

详细说明

MP Biomedicals - 02155883

(5-Nitro-8-quinolinol) Crystalline

DrugBank - DB01422

• Drug Groups: approved
• Description: Nitroxoline is a urinary antibacterial agent active against susceptible gram-positive and gram-negative organisms commonly found in urinary tract infections. It is a fluorquinolone that is active against bacterial gyrases.
• Indication: Nitroxoline is an antibiotic agent.
• External Links: Wikipedia

Sigma Aldrich - 140325

包装
5 g in glass bottle

Toronto Research Chemicals - N496215

5-Nitro-8-hydroxyquinoline is an antimicrobial agent used for the treatment of urinary tract infection. 5-Nitro-8-hydroxyquinoline is also a potent and reversible inhibitor of cathepsin B. 5-Nitro-8-hydroxyquinoline has been shown to have anti-cancer acti

参考文献

• Mirkovic, B. et al.: ChemMedChem, 6, 1351 (2011): Jiang, H. et al.: Cancer Lett., 312, 11 (2011)
• Ghoneim, M.M. et al.: Bioelectrochemistry, 80, 162 (2011)