CAS 116387-40-7 Methyl 5-iodo-2-oxo-1,2-dihydropyridine-3-carboxylate (HCID 2764465)

基本情報

CAS: 116387-40-7
標準SMILES: COC(=O)c1cc(I)c[nH]c1=O
InChIKey: LGUKGFMYVHZDEB-UHFFFAOYSA-N
分子式: C7H6INO3
平均分子量: 279.033 g/mol
単同位体質量: 278.93924105

名称と識別子

優先名称: Methyl 5-iodo-2-oxo-1,2-dihydropyridine-3-carboxylate
IUPAC: Methyl 5-iodo-2-oxo-1,2-dihydropyridine-3-carboxylate
現地名: 5-ヨード-2-オキソ-1,2-ジヒドロ-3-ピリジンカルボン酸メチル
英語名: METHYL 2-HYDROXY-5-IODONICOTINATE
分子式: C7H6INO3
分子量: 279.03

名称と別名

5-ヨード-2-オキソ-1,2-ジヒドロ-3-ピリジンカルボン酸メチルethyl 2-hydroxy-5-iodonicotinateMETHYL 2-HYDROXY-5-IODONICOTINATE2-Hydroxy-5-iodo-nicotinic acid methyl esterMethyl 2-hydroxy-5-iodopyridine-3-carboxylatemethyl 5-iodo-2-oxo-1H-pyridine-3-carboxylateMETHYL 2-HYDROXY-5-IODONICOTINATE ISO 9001：2015 REACHMETHYL 5-IODO-2-OXO-1,2-DIHYDRO-3-PYRIDINECARBOXYLATEMethyl 5-iodo-2-oxo-1,2-dihydropyridine-3-carboxylate2-Hydroxy-5-iodopyridine-3-carboxylic acid methyl ester5-Iodo-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid Methyl ester

データベース識別子

CAS: 116387-40-7
PubChem CID: 2764465
DTXSID: DTXSID40377460
EC Number: 692-273-3

物性

構造計算による物性

XLogP: 0.5
極性表面積: 55.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 293

物理化学的性質

融点: 199 · 199-201°
沸点: 362.2 · 362.2±42.0 °C(Predicted)
比重(密度): 1.98 · 1.98±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 8.2 · 8.20±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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.