2-Methyl-4-methoxymethyl-5-cyano-6-oxypyridine

HCID 94999CAS 6339-38-4

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Grundinformationen

Standard-SMILES: COCc1cc(C)[nH]c(=O)c1C#N
InChIKey: KLNRUMOPNATILS-UHFFFAOYSA-N
Summenformel: C9H10N2O2
Durchschnittliche Molmasse: 178,19 g/mol
Monoisotopische Masse: 178,07422756

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 2-Methyl-4-methoxymethyl-5-cyano-6-oxypyridine
IUPAC: 4-(methoxymethyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
Englischer Name: 5-CYANO-6-HYDROXY-4-METHOXYMETHYL-2-METHYLPYRIDINE
Summenformel: C9H10N2O2
Molmasse: 178.19

Namen und Synonyme

6339-38-42-Methyl-4-methoxymethyl-5-cyano-6-oxypyridineDTXSID70212794RefChem:88135DTXCID001352852-hydroxy-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile3-Pyridinecarbonitrile, 1,2-dihydro-4-(methoxymethyl)-6-methyl-2-oxo-4-(methoxymethyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile2-hydroxy-4-(methoxymethyl)-6-methylnicotinonitrile4-(methoxymethyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile2-Methyl-4-methoxymethyl-5-cyano-6-hydroxypyridine5-CYANO-6-HYDROXY-4-METHOXYMETHYL-2-METHYLPYRIDINE

Weitere Namen anzeigen

1,2-Dihydro-4-methoxymethyl-6-methyl-2-oxopyridine-3-carbonitrile2-Oxo-4-(methoxymethyl)-6-methyl-1,2-dihydro-3-pyridinecarbonitrile

Nicotinonitrile, 2-hydroxy-4-(methoxymethyl)-6-methyl-4-(Methoxymethyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrilePyridine-3-carbonitrile, 1,2-dihydro-4-(methoxymethyl)-6-methyl-2-oxo-ChemDiv3_0150194-(methoxymethyl)-6-methyl-2-oxohydropyridine-3-carbonitrileNSC 131323-Pyridinecarbonitrile,1,2-dihydro-4-(methoxymethyl)-6-methyl-2-oxo-MLS000104709

Datenbank-Bezeichner

CAS: 6339-38-4
PubChem CID: 94999
DTXSID: DTXSID70212794
ChEMBL: CHEMBL1566553
EC Number: 651-218-3
Nikkaji: J39.103D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,3
Polarare Oberfläche (TPSA): 62,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 344

Physikochemische Eigenschaften

Schmelzpunkt: 226 °C · 226 °C
Siedepunkt: 354.1 · 354.1±42.0 °C(Predicted)
Dichte: 1.18 · 1.18±0.1 g/cm3(Predicted)
pka: 8.68 · 8.68±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.