Dimethylpyridin-2,6-carboxylat

Dimethyl pyridine-2,6-carboxylate

HCID 79549CAS 5453-67-8

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Grundinformationen

Standard-SMILES: COC(=O)c1cccc(C(=O)OC)n1
InChIKey: SNQQJEJPJMXYTR-UHFFFAOYSA-N
Summenformel: C9H9NO4
Durchschnittliche Molmasse: 195,17 g/mol
Monoisotopische Masse: 195,05315777

Namen und Bezeichner

Bevorzugter Name: Dimethyl pyridine-2,6-carboxylate
IUPAC: dimethyl pyridine-2,6-dicarboxylate
Lokaler Name: Dimethylpyridin-2,6-carboxylat
Englischer Name: Dimethyl 2,6-Pyridinedicarboxylate
Summenformel: C9H9NO4
Molmasse: 195.17

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 65,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 207

Physikochemische Eigenschaften

Schmelzpunkt: 121 · 121-125 °C(lit.)
Siedepunkt: 100 °C · 100 °C(Press: 0.005 Torr)
Dichte: 1.231 · 1.231±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform
pka: -0.46 · -0.46±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Off-White
Wasserlöslichkeit: Soluble in water(14 g/L) (25°C). Soluble in chloroform.
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 Datenbank: 5453 · 5453-67-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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

Sicherheitsdaten

wgk: 3
hs_code: 29333990
risk_code: 37/38-41
hazard_code: Xi
safety_code: 26-39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenDimethyl 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