2,3-ピリジンジカルボン酸ジメチル

2,3-Dimethyl 2,3-pyridinedicarboxylate

HCID 69058CAS 605-38-9

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cccnc1C(=O)OC
InChIKey: YLGIBCYHQZTFQL-UHFFFAOYSA-N
分子式: C9H9NO4
平均分子量: 195.17 g/mol
単同位体質量: 195.05315777

名称と識別子

優先名称: 2,3-Dimethyl 2,3-pyridinedicarboxylate
IUPAC: dimethyl pyridine-2,3-dicarboxylate
現地名: 2,3-ピリジンジカルボン酸ジメチル
英語名: 2,3-Pyridinedicarboxylic acid dimethyl ester
分子式: C9H9NO4
分子量: 195.17

名称と別名

605-38-9Dimethyl 2,3-pyridinedicarboxylate2,3-Pyridinedicarboxylic acid, dimethyl esterMQDMEMethylquinolinic acid, 2,3-dimethyl ester2,3-Dimethyl methylquinolinate72P05L7R5RDTXSID60209234RefChem:818690DTXCID801317252,3-Dimethyl 2,3-pyridinedicarboxylateDimethyl pyridine-2,3-dicarboxylate

名称をさらに表示

2,3-ピリジンジカルボン酸ジメチルピリジン-2,3-ジカルボン酸ジメチルキノリン酸ジメチル2,3-ジメチルピリジン-2,3-ジカルボキシラートinic acid, 2,3-dimethyLQuinolinic acid dimethylDimethylpyridine dicarboxylate2-amino-5-pyrimidinecarboxamideDimethyl2,3-Pyridinedicarboxylate>

2,3-Pyridinedicarboxylic acid dimethyl esterDimethyl quinolinate2,3-dimethyl pyridine-2,3-dicarboxylate2,3-Bis(methoxycarbonyl)pyridineMFCD00186549Quinolinic Acid Dimethyl EsterNSC 17026NSC-17026

データベース識別子

CAS: 605-38-9
PubChem CID: 69058
DTXSID: DTXSID60209234
UNII: 72P05L7R5R
EC Number: 611-985-7
Nikkaji: J117.523H

物性

構造計算による物性

XLogP: 0.9
極性表面積: 65.5 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 14
形式電荷: 0
複雑度: 229

実験および物理化学的性質

Kovats Retention Index1519.7

物理化学的性質

融点: 56 °C · 56°C
沸点: 262.3 · 262.3±20.0 °C(Predicted)
比重(密度): 1.231 · 1.231±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: 個体
酸解離定数(Pka): -0.83 · -0.83±0.10(Predicted)
色: White to Light yellow to Light orange
InChI: InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-10-7(6)9(12)14-2/h3-5H,1-2H3
InChIKey: YLGIBCYHQZTFQL-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=CC=C1C(OC)=O
CAS データベース: 605 · 605-38-9(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,3-Pyridinedicarboxylic acid, dimethyl ester(605-38-9)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (97.5%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P332+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.