5,7-dichloroquinolin-8-ol

• ChemBase编号: 1112
• 分子式: C9H5Cl2NO
• 平均质量: 214.0481
• 单一同位素质量: 212.97481915
• SMILES: Clc1c2c(nccc2)c(O)c(Cl)c1
• Canonical SMILES: Clc1cc(Cl)c2c(c1O)nccc2
• InChI: InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
• InChIKey: WDFKMLRRRCGAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dichloroquinolin-8-ol
• IUPAC传统名: chloroxine
• 商标名: Capitrol; Chlofucid; Clofuzid; Endiaron; Quesyl; Quinolor; Quixalin
• 别名: 5,7-二氯-8-羟基氮杂萘; 氯喔星; 5,7-二氯-8-羟基喹啉; CHQ; Dichlorohydroxyquinoline; Dichloroquinolinol; Dichloroxin; Chloroxyquinoline; Chlorquinol; Dikhloroskin; Chloroxine; Capitrol; 5,7-Dichloro-8-hydroxyquinoline; 5,7-Dichloro-8-quinolinol; 5,7-Dichloro-8-quinolinol; Chloroxine; 5,7-DICHLORO-8-HYDROXYQUINOLINE; 5,7-Dichloroquinolin-8-ol; 5,7-Dichloro-8-hydroxyquinoline

登记号

• CAS号: 773-76-2
• EC号: 212-258-3
• MDL号: MFCD00006786
• Beilstein号: 153606
• 默克索引号: 142175
• PubChem SID: 46508620; 24894028; 160964575
• PubChem CID: 2722

理论计算性质

JChem

• Acid pKa: 6.954171
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0114627
• LogD (pH = 7.4): 2.461107
• Log P: 3.0354245
• 摩尔折射率: 51.5698 cm^3
• 极化性: 21.31888 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.44
• LOG S: -3.19
• 溶解度: 1.38e-01 g/l

分子性质

理化性质

• 熔点: 178-180 °C(lit.); 180-182°C
• 疏水性(logP): 3

安全信息

• 保存条件: -20°C; 2-8°C
• RTECS编号: VC5350000
• 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: 22-37/38-41; 36/37/38; R:36/37/38
• 安全公开号: 26-36; 26-37; S:20-25-26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H315-H318-H335; 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: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 97%; 98%; 99%
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C9H5Cl2NO

详细说明

MP Biomedicals - 02150867

Forms complexes enabling assay of microgram quantities of vanadium.
Tan to yellow crystals

MP Biomedicals - 05201983

MP Biomedicals Rare Chemical collection

DrugBank - DB01243

• Drug Groups: approved
• Description: Chloroxine is a synthetic antibacterial compound. Chloroxine is a compound used in some shampoos for the treatment of dandruff and seborrheic dermatitis of the scalp.
• Indication: Used in the treatment of dandruff and mild to moderately severe seborrheic dermatitis of the scalp.
• Pharmacology: Chloroxine has an antibacterial action, inhibiting the growth of gram-positive as well as some gram-negative organisms. Also, chloroxine has shown some antifungal activity against certain dermatophytes and yeasts.
• Toxicity: The toxicological properties of this material have not been investigated.
• Affected Organisms: Humans and other mammals
• References: Malaveille C, Brun G, Bartsch H: Genotoxicity of ochratoxin A and structurally related compounds in Escherichia coli strains: studies on their mode of action. IARC Sci Publ. 1991;(115):261-6. [Pubmed] ; Malaveille C, Brun G, Bartsch H: Structure-activity studies in E. coli strains on ochratoxin A (OTA) and its analogues implicate a genotoxic free radical and a cytotoxic thiol derivative as reactive metabolites. Mutat Res. 1994 May 1;307(1):141-7. [Pubmed]
• External Links: Drugs.com

Selleck Chemicals - S1839

Research Area: Inflammation, Infection
Biological Activity:
Chloroxine is a synthetic antibacterial compound that is effective in the treatment of dandruff and seborrheic dermatitis when incorporated in a shampoo. It is a halogenated hydroxyquinoline with antibacterial and antifungal properties similar to those of clioquinol. It is used topically in the treatment of dandruff and seborrhoeic dermatitis of the scalp. It has also been given orally in preparations for gastrointestinal disorders. It is a component of halquinol. [1]

Sigma Aldrich - D64600

包装
5, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D64600.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

• Malaveille C, Brun G, Bartsch H: Genotoxicity of ochratoxin A and structurally related compounds in Escherichia coli strains: studies on their mode of action. IARC Sci Publ. 1991;(115):261-6. Pubmed
• Malaveille C, Brun G, Bartsch H: Structure-activity studies in E. coli strains on ochratoxin A (OTA) and its analogues implicate a genotoxic free radical and a cytotoxic thiol derivative as reactive metabolites. Mutat Res. 1994 May 1;307(1):141-7. Pubmed
• Pérez-Ruiz T et al. J Pharm Biomed Anal. 1996