3-羟基-2-碘-6-甲基吡啶

2-Iodo-6-methylpyridin-3-ol

HCID 89957CAS 23003-30-7

子结构检索查找相似结构

基本信息

标准SMILES: Cc1ccc(O)c(I)n1
InChIKey: HRZOWBGCOJWHDY-UHFFFAOYSA-N
分子式: C6H6INO
平均分子量: 235.02 g/mol
单同位素质量: 234.94941181

名称与标识

首选名称: 2-Iodo-6-methylpyridin-3-ol
IUPAC: 2-iodo-6-methylpyridin-3-ol
中文名: 3-羟基-2-碘-6-甲基吡啶
英文名: 3-Hydroxy-2-iodo-6-methylpyridine
分子式: C6H6INO
分子量: 235.02

名称与别名

23003-30-72-Iodo-6-methylpyridin-3-ol2-Iodo-6-methyl-3-pyridinolEINECS 245-376-9HRZOWBGCOJWHDY-UHFFFAOYSA-DTXSID20177561RefChem:473720DTXCID80100052245-376-9InChI=1/C6H6INO/c1-4-2-3-5(9)6(7)8-4/h2-3,9H,1H33-Hydroxy-2-iodo-6-methylpyridine3-Pyridinol, 2-iodo-6-methyl-

展开更多名称

6-碘-2-甲吡啶-5-醇6-甲基-2-碘-3-吡啶醇3-羟基-2-碘-6-甲基吡啶2-碘-3-羟基-6-甲基吡啶2-碘-6-甲基-3-羟基吡啶3-羟基-2-碘-6-甲基吡啶,97%6-甲基-2-碘-3-吡啶醇6-碘-2-甲吡啶-5-醇3-Hydroxy-2-iodo-6-6-Iodo-2-picolin-5-ol,97%6-IODO-2-PICOLIN-5-OL 97%2-IODO-3-HYDROXY-6-PICOLINE2-IODO-6-METHYL-3-HYDROXYPYRIDINE

2-Iodo-6-methyl-pyridin-3-olMFCD000062466-Iodo-2-picolin-5-ol2-Iodo-6-picolin-3-ol6-iodo-2-picoline-5-ol2-Iodo-6-methyl-3-pyridinol #2-iodo-3-hydroxy-6-methylpyridine3-Hydroxy-2-iodo-6-picoline

数据库标识

CAS: 23003-30-7
PubChem CID: 89957
DTXSID: DTXSID20177561
EC Number: 245-376-9
Nikkaji: J236.698C

性质

结构计算性质

XLogP: 1.6
极性表面积: 33.1 Å²
氢键供体: 1
氢键受体: 2
可旋转键: 0
重原子: 9
形式电荷: 0
复杂度: 99.1

物理化学性质

熔点: 197 · 197-199 °C (lit.)
沸点: 292 · 292.0±35.0 °C(Predicted)
密度: 1.8615 · 1.8615 (estimate)
储存条件: Keep in dark place,Sealed in dry,Room Temperature
酸度系数(pKa): 5.46 · 5.46±0.10(Predicted)
外观: White to light brown Solid
InChI: InChI=1S/C6H6INO/c1-4-2-3-5(9)6(7)8-4/h2-3,9H,1H3
InChIKey: HRZOWBGCOJWHDY-UHFFFAOYSA-N
SMILES: C1(I)=NC(C)=CC=C1O
CAS 数据库: 23003 · 23003-30-7(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全数据

wgk: 3
存储类别: 11 - Combustible Solids
安全说明: 26-37/39-24/25
海关编码: 29333999
危险品标志: Xi
危险性类别: Eye Irrit. 2Skin Irrit. 2STOT SE 3
危险类别码: 36/37/38

化学与工业

制备方法 · 1 条

生产方法步骤A：将6-甲基吡啶-3-醇（0.5 g，4.58 mmol）溶解于氢氧化钠水溶液（4.5 mL，1 M，4.5 mmol）中。向该溶液中加入碘（1.28 g，5.2 mmol），室温下搅拌反应混合物过夜。反应完成后，用盐酸水溶液（2 M）中和至pH≈7。反应体系中析出白色沉淀，通过过滤收集产物。用去离子水洗涤固体产物，干燥后得到2-碘-6-甲基吡啶-3-醇（0.8 g，收率50%）。质谱分析显示m/z 236.0 [M + H]+。参考文献：[1] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 16, p. 2117 - 2122[2] Patent: US9617268, 2017, B2. Location in patent: Page/Page column 400; 401[3] Patent: EP1477186, 2004, A1. Location in patent: Page/Page column 35; 36[4] Patent: EP1357111, 2003, A1. Location in patent: Page/Page column 54[5] Tetrahedron, 2007, vol. 63, # 13, p. 2787 - 2797