Methylpyrazincarboxylat

Methyl pyrazinoate

HCID 72662CAS 6164-79-0

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Grundinformationen

Standard-SMILES: COC(=O)c1cnccn1
InChIKey: TWIIRMSFZNYMQE-UHFFFAOYSA-N
Summenformel: C6H6N2O2
Durchschnittliche Molmasse: 138,12 g/mol
Monoisotopische Masse: 138,04292744

Namen und Bezeichner

Bevorzugter Name: Methyl pyrazinoate
IUPAC: methyl pyrazine-2-carboxylate
Lokaler Name: Methylpyrazincarboxylat
Englischer Name: Methyl pyrazine-2-carboxylate
Summenformel: C6H6N2O2
Molmasse: 138.12

Namen und Synonyme

6164-79-0Methyl 2-pyrazinecarboxylateMethyl pyrazinoatePyrazinoic acid methyl esterPyrazinecarboxylic acid, methyl esterMethyl pyrazinecarboxylate2-Pyrazinecarboxylic acid, methyl esterPyrazine-2-carboxylic acid, methyl ester2-methoxycarbonylpyrazine90NZ6P9NG2EINECS 228-198-6NSC 32337

Weitere Namen anzeigen

PYRAZINE-2-CARBOXYLIC ACID METHYL ESTERMETHYL PYRAZINE-2-CAAaptamine Impurity 9Methyl pyrazine-2-carboxylatePyrazinecarboxylic acid methylMethyl2-Pyrazinecarboxylate>

NSC-32337Methyl pyrazine 2-carboxylateDTXSID4064131PYRAZINAMIDE IMPURITY A [EP IMPURITY]PYRAZINAMIDE IMPURITY A (EP IMPURITY)RefChem:818062DTXCID6043092228-198-6

Datenbank-Bezeichner

CAS: 6164-79-0
PubChem CID: 72662
DTXSID: DTXSID4064131
ChEMBL: CHEMBL114792
UNII: 90NZ6P9NG2
EC Number: 228-198-6
Nikkaji: J27.880G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,2
Polarare Oberfläche (TPSA): 52,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 127

Physikochemische Eigenschaften

Schmelzpunkt: 57 · 57-61 °C(lit.)
Siedepunkt: 104 °C/7mmHg · 104°C/7mmHg(lit.)
Dichte: 1.213 · 1.213±0.06 g/cm3(Predicted)
Flammpunkt: 100 ° · >100°(212°F)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Liquid
pka: -0.91 · -0.91±0.10(Predicted)
Farbe: Clear colorless
Merck: 14 · 14,7959
BRN: 118345 · 118345
InChI: InChI=1S/C6H6N2O2/c1-10-6(9)5-4-7-2-3-8-5/h2-4H,1H3
InChIKey: TWIIRMSFZNYMQE-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=CN=C1
LogP: -0.23 · -0.230
CAS Datenbank: 6164 · 6164-79-0(CAS DataBase Reference)
EPA chemische Informationen: Pyrazinecarboxylic acid, methyl ester (6164-79-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.