CAS 20826-03-3 5-Methoxynicotinic acid (HCID 4738390)

基本情報

CAS: 20826-03-3
標準SMILES: COc1cncc(C(=O)O)c1
InChIKey: VDZUWTLBWRZRTR-UHFFFAOYSA-N
分子式: C7H7NO3
平均分子量: 153.14 g/mol
単同位体質量: 153.04259309

名称と識別子

優先名称: 5-Methoxynicotinic acid
IUPAC: 5-methoxypyridine-3-carboxylic acid
現地名: 5-メトキシニコチン酸
英語名: 5-Methoxy-nicotinic acid
分子式: C7H7NO3
分子量: 153.14

名称と別名

5-Methoxynicotinic acid20826-03-3RefChem:103072685-749-75-methoxypyridine-3-carboxylic Acid5-Methoxy-nicotinic acid3-PYRIDINECARBOXYLIC ACID, 5-METHOXY-MFCD01603648CHEMBL3617321DTXSID101313471SY1012445-Methoxypyridine-3-carboxylic acid, 97%

名称をさらに表示

5-メトキシニコチン酸5-メトキシピリジン-3-カルボン酸5-methoxypyridine-3-carboxylicaci3-Methoxypyridine-5-carboxylic acid3-Methoxy-5-pyridinecarboxylic acid5-Methoxypyridine-3-carboxylic acid, 3-Carboxy-5-methoxypyridine

5-Methoxynicotinicacid5-MethoxAM20070161FT-0678833SCHEMBL186386SCHEMBL12015257SCHEMBL30240892BDBM50122017

データベース識別子

CAS: 20826-03-3
PubChem CID: 4738390
DTXSID: DTXSID101313471
ChEMBL: CHEMBL3617321
EC Number: 685-749-7
Nikkaji: J3.464.299K

物性

構造計算による物性

XLogP: 0.3
極性表面積: 59.4 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 149

物理化学的性質

融点: 127 · 127-131°C
沸点: 330.9 · 330.9±22.0 °C(Predicted)
比重(密度): 1.284 · 1.284±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 2.08 · 2.08±0.10(Predicted)
外見: solid
色: Off-white to light grey
InChI: 1S/C7H7NO3/c1-11-6-2-5(7(9)10)3-8-4-6/h2-4H,1H3,(H,9,10)
InChIKey: VDZUWTLBWRZRTR-UHFFFAOYSA-N
SMILES: COc1cncc(c1)C(O)=O

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.