Dimethyl pyridine-2,6-carboxylate (HCID 79549)

名称と識別子

優先名称: Dimethyl pyridine-2,6-carboxylate
IUPAC: dimethyl pyridine-2,6-dicarboxylate
現地名: 2,6-ピリジンジカルボン酸ジメチル
英語名: Dimethyl 2,6-Pyridinedicarboxylate
分子式: C9H9NO4
分子量: 195.17

名称と別名

2,6-Pyridinedicarboxylic acid, dimethyl esterDimethyl pyridine-2,6-carboxylateYA2DJW5CFYDTXSID40202940EINECS 226-697-3NSC-18855AI3-175922,6-Pyridinedicarboxylic acid, 2,6-dimethyl esterNSC 18855RefChem:588310DTXCID70125431226-697-3

名称をさらに表示

2,6-ピリジンジカルボン酸ジメチルピリジン-2,6-ジカルボン酸ジメチルジピコリン酸ジメチルピリジン-2,6-ニカルボン酸ジメチルジメチル 2,6-ピリジンジカルボキシラートピリジン-2,6-ジ(カルボン酸メチル)2,6-ジメチルピリジン-2,6-ジカルボキシラート20g2,6-Pyridine Dicarboxylic Acid Methyl EsterAKOS 9066120G/100G/1KGRARECHEM AL BF 0203Dimethyl2,6-pyridin

5453-67-8dimethyl pyridine-2,6-dicarboxylateDimethyl 2,6-pyridinedicarboxylate2,6-dimethyl pyridine-2,6-dicarboxylateMFCD001344932,6-Pyridinedicarboxylic Acid Dimethyl EsterPyridine-2,6-dicarboxylic acid dimethyl esterDipicolinic Acid Dimethyl Ester

データベース識別子

CAS: 5453-67-8
PubChem CID: 79549
DTXSID: DTXSID40202940
ChEMBL: CHEMBL72405
UNII: YA2DJW5CFY
EC Number: 226-697-3
Nikkaji: J117.526B

物性

構造計算による物性

XLogP: 1.2
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: 207

物理化学的性質

融点: 121 · 121-125 °C(lit.)
沸点: 100 °C · 100 °C(Press: 0.005 Torr)
比重(密度): 1.231 · 1.231±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム
酸解離定数(Pka): -0.46 · -0.46±0.10(Predicted)
外見: 個体
色: オフホワイト
水溶解度: 水に可溶(14 g/L) (25°C)。クロロホルムに可溶。
InChI: InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2/h3-5H,1-2H3
InChIKey: SNQQJEJPJMXYTR-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC(C(OC)=O)=CC=C1
CAS データベース: 5453 · 5453-67-8(CAS DataBase Reference)

化学的性質

化学的特性Off-White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H315 (90.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (90.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (90.9%): 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 44 reports by companies from 4 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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (90.9%)；Eye Dam. 1 (90.9%)；STOT SE 3 (90.9%)

安全データ

wgk: 3
hs_code: 29333990
risk_code: 37/38-41
hazard_code: Xi
safety_code: 26-39
Hazard Classifications: Eye Dam. 1Skin 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Dimethyl 2,6-pyridinedicarboxylate may be used in the synthesis of:ditopic macrocycle having two xylyl rings linked by diethylene glycol and 2,6-pyridinediamide spacers, which acts as host molecule capable of forming complexes with diphenylurea derivativesN,N′-bis(2-aminoethyl)dipicoloinic acid diamide Schiff base1,1′-(2,6-bispyridyl)bis-3-(9-ethylcarbazole-3-yl)-1,3-propanedione

一般的な説明The standard molar enthalpy of formation for dimethyl 2,6-pyridinedicarboxylate (dimethylpyridine-2,6-dicarboxylate) has been calculated from the standard molar enthalpy of combustion, which was measured by a static bomb calorimeter.