Methyl 5-methylpyridine-3-carboxylate

HCID 256308

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Grundinformationen

CAS: 29681-45-6
Standard-SMILES: COC(=O)c1cncc(C)c1
InChIKey: KQILMMLAGGFMCM-UHFFFAOYSA-N
Summenformel: C8H9NO2
Durchschnittliche Molmasse: 151,16 g/mol
Monoisotopische Masse: 151,06332853

Namen und Bezeichner

Bevorzugter Name: Methyl 5-methylpyridine-3-carboxylate
IUPAC: methyl 5-methylpyridine-3-carboxylate
Englischer Name: METHYL 5-METHYLNICOTINATE
Summenformel: C8H9NO2
Molmasse: 151.16

Namen und Synonyme

methyl 5-methylpyridine-3-carboxylateRefChem:817147681-694-8Methyl 5-Methylnicotinate29681-45-6MFCD01075739methyl5-methylnicotinate3-PYRIDINECARBOXYLIC ACID, 5-METHYL-, METHYL ESTER5-methylnicotinic acid methyl ester5-Methyl-nicotinic acid methyl ester5-METHYLPYRIDINE-3-CARBOXYLIC ACID METHYL ESTERSCHEMBL740311

Weitere Namen anzeigen

Methomyl Impurity 4Nicotinic Acid Impurity 29Nicotine Related Compound 5Methyl5-Methylnicotinate>Methyl5-methylnicotinate,94%5-methylnicotin methyl esterMETHYL 5-METHYLNICOTINATE ISO 9001：2015 REACH

MLS000737108DTXSID60292469HMS2884A12Methyl 5-methylnicotinate, AldrichCPRPB14201M2428Z1255419726methyl 5-methyl nicotinate

Datenbank-Bezeichner

CAS: 29681-45-6
PubChem CID: 256308
DTXSID: DTXSID60292469
ChEMBL: CHEMBL1508583
EC Number: 681-694-8
Nikkaji: J2.697.481J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
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

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 46 · 46-48°C
Siedepunkt: 90 °C · 90°C 3mm
Dichte: 1.104 · 1.104±0.06 g/cm3(Predicted)
Flammpunkt: 90 °C/3mm · 90°C/3mm
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Soluble in Chloroform and Methanol.
pka: 3.49 · 3.49±0.20(Predicted)
Aggregatzustand: Solid
Farbe: White
BRN: 472498 · 472498
InChI: InChI=1S/C8H9NO2/c1-6-3-7(5-9-4-6)8(10)11-2/h3-5H,1-2H3
InChIKey: KQILMMLAGGFMCM-UHFFFAOYSA-N
SMILES: C1=NC=C(C)C=C1C(OC)=O
CAS Datenbank: 29681 · 29681-45-6

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

hs_code: 2933399990
risk_code: 36/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

VerwendenMETHYL 5-METHYLNICOTINATE is a metabolite of Nicotine. Used for the synthesis of (5-methylpyridin-3-yl)methanol, a key intermediate of Rupatadine fumarate.