8-hydroxyquinolin-1-ium-1-olate

• ChemBase编号: 70460
• 分子式: C9H7NO2
• 平均质量: 161.15738
• 单一同位素质量: 161.04767847
• SMILES: [n+]1(cccc2cccc(c12)O)[O-]
• Canonical SMILES: [O-][n+]1cccc2c1c(O)ccc2
• InChI: InChI=1S/C9H7NO2/c11-8-5-1-3-7-4-2-6-10(12)9(7)8/h1-6,11H
• InChIKey: FJKUOCCQEBLPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxyquinolin-1-ium-1-olate
• IUPAC传统名: 8-hydroxyquinolin-1-ium-1-olate
• 别名: 8-羟基喹啉氮氧化物; 8-羟基喹啉-N-氧化物; 8-Hydroxyquinoline N-oxide; 8-Quinolinol N-oxide; 8-Hydroxyquinoline 1-oxide; Quinolin-8-ol N-oxide; 8-Hydroxyquinoline N-oxide; 8-Quinolinol 1-Oxide; 8-Hydroxyquinoline 1-Oxide; o-Hydroxyquinoline N-Oxide; NSC 21656

登记号

• CAS号: 1127-45-3
• EC号: 214-430-3
• MDL号: MFCD00006739
• Beilstein号: 128737
• PubChem SID: 24847483; 162036176
• PubChem CID: 14312

理论计算性质

• Acid pKa: 8.586057
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.72796017
• LogD (pH = 7.4): 0.70112973
• Log P: 0.728316
• 摩尔折射率: 45.8677 cm^3
• 极化性: 18.017443 Å^3
• 极化表面积: 45.69 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; DMSO; Ethyl Acetate; Methanol
• 外观: Yellow Solid
• 熔点: 135-138 °C; 135-138 °C(lit.); 136-138°C; 138-140°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant/Hygroscopic
• RTECS编号: VC8238500
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97.0% (HPLC); 95+%; 98%
• 级别: purum
• Empirical Formula (Hill Notation): C9H7NO2

详细说明

Sigma Aldrich - 122335

包装
5, 10 g in glass bottle

Toronto Research Chemicals - H953270

A quinoline derivative; shows mutagenic activity.

参考文献

• Bradford, M., et al.: Anal. Biochem., 72, 248 (1976)
• Sigler, K., et al.: Folia Microbiol., 44, 587 (1999)