2,6-ジメトキシニコチン酸

2,6-Dimethoxypyridine-3-carboxylic acid

HCID 853178CAS 16727-43-8

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(C(=O)O)c(OC)n1
InChIKey: SDJQZCSCHUIITF-UHFFFAOYSA-N
分子式: C8H9NO4
平均分子量: 183.16 g/mol
単同位体質量: 183.05315777

名称と識別子

優先名称: 2,6-Dimethoxypyridine-3-carboxylic acid
IUPAC: 2,6-dimethoxypyridine-3-carboxylic acid
現地名: 2,6-ジメトキシニコチン酸
英語名: 2,6-Dimethoxypyridine-3-carboxylic acid
分子式: C8H9NO4
分子量: 183.16

名称と別名

2,6-Dimethoxypyridine-3-carboxylic acid16727-43-82,6-Dimethoxynicotinic acidDTXSID10357411RefChem:445635DTXCID80308470605-471-1MFCD000755823-PYRIDINECARBOXYLIC ACID, 2,6-DIMETHOXY-2,6-Dimethoxy-nicotinic acid2,6-DimethoxynicotinicacidOprea1_518070

名称をさらに表示

2,6-ジメトキシニコチン酸Albb-0062212,6-Dimethoxypyridine-3-carboxylic2,6-Dimethoxypyridine-3-carboxylicaci2,6-Dimethoxypyridine-3-carboxylic acid 99%2,6-Dimethoxypyridine-3-carboxylic acid ISO 9001：2015 REACH

SCHEMBL198490MLS000779169CHEMBL1388059DTXSID1035SCHEMBL29859234SDJQZCSCHUIITF-UHFFFAOYSA-NHMS2744D19STK503770

データベース識別子

CAS: 16727-43-8
PubChem CID: 853178
DTXSID: DTXSID10357411
ChEMBL: CHEMBL1388059
EC Number: 605-471-1
Nikkaji: J1.814.788B

物性

構造計算による物性

XLogP: 1
極性表面積: 68.7 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 185

実験および物理化学的性質

Solubility>27.5 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 140 · 140-144 °C (lit.)
沸点: 293.1 · 293.1±35.0 °C(Predicted)
比重(密度): 1.279 · 1.279±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: 結晶性粉末
酸解離定数(Pka): 3.63 · 3.63±0.10(Predicted)
色: 白色～淡黄色
InChI: 1S/C8H9NO4/c1-12-6-4-3-5(8(10)11)7(9-6)13-2/h3-4H,1-2H3,(H,10,11)
InChIKey: SDJQZCSCHUIITF-UHFFFAOYSA-N
SMILES: COc1ccc(C(O)=O)c(OC)n1

安全と法規制

GHS分類

GHS Classification · 4 件

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用2,6-Dimethoxypyridine-3-carboxylic acid (2,6-dimethoxynicotinic acid, DMPH) may be used in the preparation of novel benzothiazolo naphthyridone carboxylic acid derivatives. It may be used in the preparation of following complexes, via reaction with different precursors [Ti(η5-C5H5)2Cl2], [Ti(η5-C5H4Me)2Cl2], [Ti(η5-C5H4SiMe3)(η5-C5H5)Cl2], [Ti(η5-C5Me5)Cl3], SnMe3Cl and GatBu3:[Ti(η5-C5H5)2(DMP-κO)2][Ti(η5-C5H4Me)2(DMP-κO)2] [Ti(η5-C5H4SiMe3)(η5-C5H5)(DMP-κO)2[Ti(η5-C5Me5)(DMP-κ2O,O′)3] [SnMe3(μ-DMP-κO:κO′)]∞[GatBu2(μ-DMP-κO:κO′)]2

一般的な説明2,6-Dimethoxypyridine-3-carboxylic acid (2,6-Dimethoxynicotinic acid, DMNIH) is a piperidine derivative. It forms various organotin(IV) complexes and their antiproliferative action against pancreatic carcinoma (PANC-1), erythroleukemia (K562), and two glioblastoma multiform (U87 and LN-229) human cell lines has been evaluated.