Methyl 6-methylnicotinate

HCID 231548CAS 5470-70-2

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc(C)nc1
InChIKey: VYPPZXZHYDSBSJ-UHFFFAOYSA-N
Summenformel: C8H9NO2
Durchschnittliche Molmasse: 151,16 g/mol
Monoisotopische Masse: 151,06332853

Namen und Bezeichner

Bevorzugter Name: Methyl 6-methylnicotinate
IUPAC: methyl 6-methylpyridine-3-carboxylate
Englischer Name: Methyl 6-methylnicotinate
Summenformel: C8H9NO2
Molmasse: 151.16

Namen und Synonyme

Methyl 6-methylnicotinateMethyl 6-methylpyridine-3-carboxylateDTXSID80282781RefChem:817435DTXCID00233932611-187-95470-70-2methyl-6-methylnicotinate6-Methylnicotinic Acid Methyl EsterMFCD00006340methyl 6-methyl nicotinate3-pyridinecarboxylic acid, 6-methyl-, methyl ester

Weitere Namen anzeigen

M6MN6-Methyl Methyl SmokeEtoricoxib Impurity ELABOTEST-BB LT00847843Methyl-6-methylnictinate5-CARBOMETHOXY-2-PICOLINEMethyle6-methylnicotinateEtoricoxib Intermediate 6

6-methyl-nicotinic acid methyl ester3-(Methoxycarbonyl)-6-methylpyridineNSC-27973Methyl 6-methyl-3-pyridinecarboxylatemethyl 6-methylaminonicotinateEtoricoxib Impurity 33NSC27973YA0K0CM5PK

Datenbank-Bezeichner

CAS: 5470-70-2
PubChem CID: 231548
DTXSID: DTXSID80282781
ChEMBL: CHEMBL3126027
UNII: YA0K0CM5PK
EC Number: 611-187-9
Nikkaji: J265.550K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 39,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 147

Physikochemische Eigenschaften

Schmelzpunkt: 34 · 34-37 °C (lit.)
Siedepunkt: 160 °C/106 · 160 °C/106 mmHg (lit.)
Dichte: 1.2023 · 1.2023 (rough estimate)
Brechungsindex: 1.581 · 1.5810 (estimate)
Flammpunkt: 218 °F · 218 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
pka: 3.92 · 3.92±0.10(Predicted)
Aggregatzustand: Liquid
Farbe: Clear colorless to slightly yellow
BRN: 122940 · 122940
InChI: InChI=1S/C8H9NO2/c1-6-3-4-7(5-9-6)8(10)11-2/h3-5H,1-2H3
InChIKey: VYPPZXZHYDSBSJ-UHFFFAOYSA-N
SMILES: C1=NC(C)=CC=C1C(OC)=O
CAS Datenbank: 5470 · 5470-70-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 55 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.