6-(Methoxycarbonyl)pyridine-2-carboxylic acid

HCID 4019172CAS 7170-36-7

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Grundinformationen

Standard-SMILES: COC(=O)c1cccc(C(=O)O)n1
InChIKey: VWIOMFMPIVMLIR-UHFFFAOYSA-N
Summenformel: C8H7NO4
Durchschnittliche Molmasse: 181,15 g/mol
Monoisotopische Masse: 181,0375077

Namen und Bezeichner

Bevorzugter Name: 6-(Methoxycarbonyl)pyridine-2-carboxylic acid
IUPAC: 6-methoxycarbonylpyridine-2-carboxylic acid
Englischer Name: 2,6-Pyridinedicarboxylic acid monomethyl ester
Summenformel: C8H7NO4
Molmasse: 181.15

Namen und Synonyme

6-(methoxycarbonyl)pyridine-2-carboxylic acidRefChem:539758808-166-37170-36-72,6-Pyridinedicarboxylic acid monomethyl ester6-(methoxycarbonyl)picolinic acid6-methoxycarbonylpyridine-2-carboxylic AcidMFCD008061096-(methoxycarbonyl)-2-pyridinecarboxylic acidMonomethyl 2,6-Pyridinedicarboxylate2,6-Pyridinedicarboxylic acid, monomethyl esterMonomethyl Dipicolinate

Weitere Namen anzeigen

6-carbomethoxypicolinic aciddipicolinic acid methyl ester2,6-Pyridinedicarboxylic acid monomethMonomethyl 2,6-Pyridinedicarboxylate >6-methoxycarbonyl-2-pyridinecarboxylic acid

Oprea1_037130SCHEMBL15004106-(methoxycarbonyl)picolinicacid6-methoxy-carbonylpicolinic acidSCHEMBL29509427Dipicolinic Acid Monomethyl EsterDTXSID00398575VWIOMFMPIVMLIR-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 7170-36-7
PubChem CID: 4019172
DTXSID: DTXSID00398575
EC Number: 808-166-3
Nikkaji: J1.852.883E、J640.573H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 76,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 216

Physikochemische Eigenschaften

Schmelzpunkt: 144 · 144-146°C
Siedepunkt: 393 °C · 393°C
Dichte: 1.361 · 1.361±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.27 · 3.27±0.10(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C8H7NO4/c1-13-8(12)6-4-2-3-5(9-6)7(10)11/h2-4H,1H3,(H,10,11)
InChIKey: VWIOMFMPIVMLIR-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC(C(O)=O)=CC=C1
CAS Datenbank: 7170 · 7170-36-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): 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+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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.