2,3-Dimethyl 2,3-pyridinedicarboxylate

HCID 69058CAS 605-38-9

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Grundinformationen

Standard-SMILES: COC(=O)c1cccnc1C(=O)OC
InChIKey: YLGIBCYHQZTFQL-UHFFFAOYSA-N
Summenformel: C9H9NO4
Durchschnittliche Molmasse: 195,17 g/mol
Monoisotopische Masse: 195,05315777

Namen und Bezeichner

Bevorzugter Name: 2,3-Dimethyl 2,3-pyridinedicarboxylate
IUPAC: dimethyl pyridine-2,3-dicarboxylate
Englischer Name: 2,3-Pyridinedicarboxylic acid dimethyl ester
Summenformel: C9H9NO4
Molmasse: 195.17

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 65,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 229

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1519.7

Physikochemische Eigenschaften

Schmelzpunkt: 56 °C · 56°C
Siedepunkt: 262.3 · 262.3±20.0 °C(Predicted)
Dichte: 1.231 · 1.231±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Solid
pka: -0.83 · -0.83±0.10(Predicted)
Farbe: 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 Datenbank: 605 · 605-38-9(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,3-Pyridinedicarboxylic acid, dimethyl ester(605-38-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.