Methyl 3-Hydroxy-2-pyridinecarboxylate

HCID 819341CAS 62733-99-7

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Grundinformationen

Standard-SMILES: COC(=O)c1ncccc1O
InChIKey: MHKKUZDJUGIOBC-UHFFFAOYSA-N
Summenformel: C7H7NO3
Durchschnittliche Molmasse: 153,14 g/mol
Monoisotopische Masse: 153,04259308

Namen und Bezeichner

Bevorzugter Name: Methyl 3-Hydroxy-2-pyridinecarboxylate
IUPAC: methyl 3-hydroxypyridine-2-carboxylate
Englischer Name: 3-Hydroxy-pyridine-2-carboxylic acid methyl ester
Summenformel: C7H7NO3
Molmasse: 153.14

Namen und Synonyme

3-Hydroxy-pyridine-2-carboxylic acid methyl estermethyl 3-hydroxy-2-pyridinecarboxylateRefChem:815496108-865-7820-440-462733-99-7methyl 3-hydroxypicolinatemethyl 3-hydroxypyridine-2-carboxylate3-Hydroxy-2-pyridinecarboxylic acid methyl ester3-Hydroxypyridine-2-carboxylic acid methyl esterMFCD006613113-Hydroxypicolinic acid methyl ester

Weitere Namen anzeigen

Methyl-3-Hydroxypyridine-2-CarboxlateSPECS AJ-333/250060913-hydroxy-2-pyridinecarboxylicacidmethylester3-Hydroxy-pyrdine-2-carboxylic acid methyl ester3-Hydroxy-pyridin-2-carboxylic acid methyl estermethyl 3-hydroxypyridine-2-carboxylate - [M28681]

AKOS0050844403-hydroxy-pyridine-2carboxylic acid methyl ester2-Pyridinecarboxylic acid, 3-hydroxy-, methyl esterMethyl3-hydroxypicolinateOprea1_685017SCHEMBL108876DTXSID90356068MHKKUZDJUGIOBC-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 62733-99-7
PubChem CID: 819341
DTXSID: DTXSID90356068
EC Number: 108-865-7、820-440-4
Nikkaji: J466.050A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 59,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 149

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 75 to · 75.0 to 79.0 °C
Siedepunkt: 340.6 · 340.6±22.0 °C(Predicted)
Dichte: 1.287 · 1.287±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.45 · 4.45±0.10(Predicted)
Farbe: White to Orange to Green
InChI: InChI=1S/C7H7NO3/c1-11-7(10)6-5(9)3-2-4-8-6/h2-4,9H,1H3
InChIKey: MHKKUZDJUGIOBC-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=CC=C1O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]