2,6-Pyridinedicarboxylic acid (HCID 10367)

名称と識別子

優先名称: 2,6-Pyridinedicarboxylic acid
IUPAC: pyridine-2,6-dicarboxylic acid
現地名: 2,6-ピリジンジカルボン酸
英語名: Pyridine-2,6-dicarboxylic acid
分子式: C7H5NO4
分子量: 167.12

名称と別名

2,6-Pyridinedicarboxylic acid499-83-2Dipicolinic acidPYRIDINE-2,6-DICARBOXYLIC ACID2,6-Dipicolinic acid2,6-DicarboxypyridineDTXSID7022043UE81S5CQ0GNSC-176DTXCID602043CHEBI:46837RefChem:134748

名称をさらに表示

2,6-ピリジンジカルボン酸ジピコリン酸ピリジン-2,6-ジカルボン酸ピリジン-2,6-ビスカルボン酸2,6-ジカルボキシピリジン2，6ピリジンジカルボン酸ピリジン２，６ジカルボン酸2,6‐ピリジンジカルボン酸2,6-ジピコリン酸ピリジン2,6-ジカルボン酸ピリジン2,6-ジカルボン酸, 98%2,6-ピリジンジカルボン酸d (ジピコリン酸)dipicolinic2,6-PYRIDINECARBOXYLIC ACIDPyridine-2,6-dicarboxylate26DPAL-042134

207-894-3DipicolinateMFCD00006299DPACpydcH2EINECS 207-894-3Oprea1_533632SCHEMBL34595

データベース識別子

CAS: 499-83-2
PubChem CID: 10367
DTXSID: DTXSID7022043
ChEMBL: CHEMBL284104
ChEBI: CHEBI:46837
UNII: UE81S5CQ0G
EC Number: 207-894-3
Nikkaji: J6.184K

物性

構造計算による物性

XLogP: 0.6
極性表面積: 87.5 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 184

実験および物理化学的性質

Solubility5 mg/mL at 25 °C

Melting Point252 °C

Vapor Pressure0.0000061 [mmHg]

Physical Description · 2 件

White crystalline powder; [Alfa Aesar MSDS]

Solid

物理化学的性質

融点: 248 · 248-250 °C (dec.)(lit.)
沸点: 295.67 °C · 295.67°C (rough estimate)
比重(密度): 1.5216 · 1.5216 (rough estimate)
蒸気圧: 0.01 hPa · <0.01 hPa (20 °C)
屈折率: 1.628 · 1.6280 (estimate)
闪点: 188 °C · 188 °C
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 2 O: · H2O: 1%、クリア
酸解離定数(Pka): 2.16 · 2.16(at 25℃)
外見: 結晶性粉末
色: 白い
PH: 2 · 2.0 (5g/l, H2O, 20℃)
水溶解度: 5 g/L · 5g/L(20℃)
BRN: 131629 · 131629
化粧品成分の機能: キレート化
InChI: 1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKey: WJJMNDUMQPNECX-UHFFFAOYSA-N
SMILES: OC(=O)c1cccc(n1)C(O)=O
LogP: 0.3 at · 0.3 at 25℃ and pH1.8
CAS データベース: 499 · 499-83-2(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,6-Pyridinedicarboxylic acid(499-83-2)
EPAの化学物質情報: 2 · 2,6-Pyridinedicarboxylic acid (499-83-2)

化学的性質

化学的特性White crystalline powder. Insoluble in ethanol.

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (42.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (57.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (48.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (52.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (99.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 273 reports by companies from 21 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

Regulatory Information · 3 件

Chemical: 2,6-Pyridinedicarboxylic acid

Status: Active Update: 02-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/24614

Dipicolinic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Pyridine and Picolinic acid.

Hazard Classes and CategoriesSkin Corr. 1B (42.9%)；Skin Irrit. 2 (57.1%)；Eye Dam. 1 (48.4%)；Eye Irrit. 2A (52.4%)；STOT SE 3 (99.6%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

法規制情報

Regulatory Information · 3 件

Chemical: 2,6-Pyridinedicarboxylic acid

Status: Active Update: 02-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/24614

Dipicolinic acid: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
毒性: LD50 orally in Rabbit: 10500 mg/kg
hs_code: 29333999
risk_code: 36/37/38-37/38-36
化審法: (5)-745
hazard_code: Xi
safety_code: 26-36-24/25-37
hazard_class: IRRITANT
自然発火温度: 620 °C
Hazard Classifications: Eye Dam. 1Skin Corr. 1BSTOT SE 3
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS.

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Cellular LocationsCytoplasm；Extracellular

用途と製造

UsesPermitted for use as an inert ingredient in non-food pesticide products; [EPA]

Use ClassificationCosmetics -> Chelating

General Manufacturing Information2,6-Pyridinedicarboxylic acid: ACTIVE

応用分野 · 2 件

説明2,6-Pyridinedicarboxylic acid (PDCA) contains two carboxylic groups on each side of the pyridine ring. Both groups form rigid 120° angles with the pyridine. Carboxylic functionality could be complex and bind with metals under certain conditions. Numerous metalorganic frameworks, metal complexes, drugs, and CPs based on PDCA were developed for applications related to gas storage, separation, catalysis, magnetism, and sensing[1]. Shao et al. researched the solubility of PDCA in methanol, ethanol, n-propanol, isopropanol, THF, 1,4-dioxane, acetic acid, formic acid, acetonitrile, ethyl acetate, and toluene. They found that PDCA solubility was the highest in methanol but the lowest in acetonitrile.

一般的な説明This certified eluent concentrate for ion chromatography is traceable by potentiometric titration to NIST Standard Reference Material. It is certified in accordance with ISO Guide 31. All details about exact content, uncertainty, traceability and expiry date are described in the certificate.

調製方法

製造方法pyridine-2,6-dicarboxylic acid was synthesized by hydrolyzing of ester prepared by coupling of diethyl 4-hydroxypyridine-2,6-dicarboxylate to bis-halohydrocarbon or bis-halide.Synthesis of Novel Derivatives of Pyridine‐2,6‐dicarboxylic Acid

上流・下流製品情報

上流原料

2,6-ルチジン酢酸エチル過マンガン酸カリウム硫酸水素 Heptanedioic acid, 2,6-dioxo-6-メチル-2-ピリジンカルボキシアルデヒド 6-(4-フルオロフェニル)ピリジン-2-カルブアルデヒド重クロム酸ヘプタン二酸ジメチル trans-けい皮酸

下流製品

ピリジン-2,6-ジカルボン酸ジクロリド DIMETHYL 4-CHLOROPYRIDINE-2,6-DICARBOXYLATE Methyl 6-methoxyformamido-4-chloropyridin-2-ylcarbamate ,97%4-クロロピリジン-2,6-ジアミン ETHYL 6-(HYDROXYMETHYL)PYRIDINE-2-CARBOXYLATE 4-CHLOROPYRIDINE-2,6-DICARBOHYDRAZIDE 2,6-ジアセチルピリジン 4-クロロ-2,6-ピリジンジカルボン酸 6-(TERT-BUTOXYCARBONYLAMINO-METHYL)-PYRIDINE-2-CARBOXYLIC ACID ETHYL 6-(CHLOROMETHYL)PYRIDINE-2-CARBOXYLATE 6-(AMINOMETHYL)PYRIDINE-2-CARBOHYDRAZIDE 6-(AMINOMETHYL)-2-PYRIDINE CARBOXYLIC ACID

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補足説明

定義ChEBI: Pyridine-2,6-dicarboxylic acid is a pyridinedicarboxylic acid carrying two carboxy groups at positions 2 and 6. It has a role as a bacterial metabolite. It is a conjugate acid of a dipicolinate(1-).

2,6-ピリジンジカルボン酸

基本情報