Methyl 5-chloropyrazine-2-carboxylate

HCID 406081

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Grundinformationen

CAS: 287714-35-6
Standard-SMILES: COC(=O)c1cnc(Cl)cn1
InChIKey: CVVMLRFXZPKILB-UHFFFAOYSA-N
Summenformel: C6H5ClN2O2
Durchschnittliche Molmasse: 172,57 g/mol
Monoisotopische Masse: 172,00395508

Namen und Bezeichner

Bevorzugter Name: Methyl 5-chloropyrazine-2-carboxylate
IUPAC: methyl 5-chloropyrazine-2-carboxylate
Englischer Name: Methyl 2-chloropyrimidine-5-carboxylate
Summenformel: C6H5ClN2O2
Molmasse: 172.57

Namen und Synonyme

Methyl 5-chloropyrazine-2-carboxylate33332-25-1DTXSID90328104RefChem:817031DTXCID00279214627-670-2Methyl 5-chloro-2-pyrazinecarboxylateMethyl-5-chloropyrazine-2-carboxylateMFCD016321022-chloro-5-carbomethoxy-pyrazine5-CHLORO-2-METHOXYCARBONYL PYRAZINE5-chloropyrazine-2-carboxylic acid methyl ester

Weitere Namen anzeigen

2-Chloropyrimidine-5-carboxylic acid methyl esterEOS-60344Methyl 2-chloropyriMidine...Methyl 2-chloropyrimidine-5-carboxylateMethyl 2-chloropyrimidine-5- carboxylate, 95%2-chloro-pyrimidine-5-carboxylic acid methyl este2-chloro-5-pyrimidinecarboxylic acid methyl ester5-Pyrimidinecarboxylic acid, 2-chloro-, methyl ester2-chloro-5-Pyrimidinecarboxylic acid methyl ester (9CI ACI)5-Pyrimidinecarboxylic acid, 2-chloro-, methyl ester (9CI, ACI)

Methyl-5-chloro-2-pyrazinecarboxylate5-Chloro-pyrazine-2-carboxylic acid methyl esterPyrazinecarboxylic acid, 5-chloro-, methyl esterNSC723999methyl 5-chloropyrazinoateSCHEMBL64740CHEMBL327028SCHEMBL30196970

Datenbank-Bezeichner

CAS: 287714-35-6、33332-25-1
PubChem CID: 406081
DTXSID: DTXSID90328104
ChEMBL: CHEMBL327028
EC Number: 627-670-2
Nikkaji: J47.672B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 52,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 154

Experimentelle und physikochemische Eigenschaften

LogP0.47

Physikochemische Eigenschaften

Schmelzpunkt: 76 °C · 76 °C
Siedepunkt: 304.3 ℃ · 304.3℃
Dichte: 1.372 · 1.372
Flammpunkt: 138 ℃ · 138℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -3.14 · -3.14±0.22(Predicted)

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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

ridadr: UN2811
hs_code: 2933599590
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 22-26-36/37/39

Chemie und Industrie

Anwendungen

VerwendenMethyl 2-Chloropyrimidine-5-carboxylate could be useful the preparation of ACSS2 inhibitors, which are have anti-inflammatory and anti-depressant activity.