3-Hydroxy-4-methoxypyridine-2-carboxylic acid

HCID 11041121CAS 210300-09-7

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Grundinformationen

Standard-SMILES: COc1ccnc(C(=O)O)c1O
InChIKey: OBHHCPRYWZKEIM-UHFFFAOYSA-N
Summenformel: C7H7NO4
Durchschnittliche Molmasse: 169,13 g/mol
Monoisotopische Masse: 169,0375077

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxy-4-methoxypyridine-2-carboxylic acid
IUPAC: 3-hydroxy-4-methoxypyridine-2-carboxylic acid
Englischer Name: 3-Hydroxy-4-Methoxypyridine-2-carboxylic acid
Summenformel: C7H7NO4
Molmasse: 169.13

Namen und Synonyme

3-Hydroxy-4-methoxypyridine-2-carboxylic acidDTXSID90452938RefChem:502435DTXCID80403757815-418-6210300-09-73-hydroxy-4-methoxypicolinic acid2-Pyridinecarboxylic acid, 3-hydroxy-4-methoxy-MFCD182542723-Hydroxy-4-methoxy-2-pyridinecarboxylic acid3-hydroxy-4-methoxy-pyridine-2-carboxylic AcidSCHEMBL753212

Weitere Namen anzeigen

3-Hydroxy-4-Methoxpyridine-2-Carboxylic Acid4-Methoxy-3-Hydroxy-pyridine -2-carboxylic acid

3-hydroxy-4-methoxypicolinicacidOBHHCPRYWZKEIM-UHFFFAOYSA-N3-hydroxy-4-methoxy picolinic acidKIA30009XH1410AKOS022711756CS-13200SY212542

Datenbank-Bezeichner

CAS: 210300-09-7
PubChem CID: 11041121
DTXSID: DTXSID90452938
EC Number: 815-418-6、953-797-0
Nikkaji: J959.721B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 79,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 173

Physikochemische Eigenschaften

Siedepunkt: 445.7 · 445.7±45.0 °C(Predicted)
Dichte: 1.437 · 1.437±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1.27 · 1.27±0.50(Predicted)
InChI: InChI=1S/C7H7NO4/c1-12-4-2-3-8-5(6(4)9)7(10)11/h2-3,9H,1H3,(H,10,11)
InChIKey: OBHHCPRYWZKEIM-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=NC=CC(OC)=C1O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 18 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]