Methyl-3-aminopyrazincarboxylat

Methyl 3-aminopyrazinecarboxylate

HCID 72669CAS 16298-03-6

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COC(=O)c1nccnc1N
InChIKey: INCSQLZZXBPATR-UHFFFAOYSA-N
Summenformel: C6H7N3O2
Durchschnittliche Molmasse: 153,14 g/mol
Monoisotopische Masse: 153,05382646

Überblick

Methyl 3-aminopyrazine-2-carboxylate is a pyrazine that is substituted by a methoxycarbonyl group at position 2 and an amino group at position 3. It is a methyl ester, an aromatic amine and a member of pyrazines.

Namen und Bezeichner

Bevorzugter Name: Methyl 3-aminopyrazinecarboxylate
IUPAC: methyl 3-aminopyrazine-2-carboxylate
Lokaler Name: Methyl-3-aminopyrazincarboxylat
Englischer Name: Methyl 3-amino-2-pyrazinecarboxylate
Summenformel: C6H7N3O2
Molmasse: 153.14

Namen und Synonyme

16298-03-6methyl 3-aminopyrazine-2-carboxylateMethyl 2-aminopyrazine-3-carboxylate3-Aminopyrazine-2-carboxylic Acid Methyl EsterMethyl 3-aminopyrazinecarboxylate2-Pyrazinecarboxylic acid, 3-amino-, methyl estermethyl 3-amino-2-pyrazine carboxylatePyrazinecarboxylic acid, 3-amino-, methyl esterNSC 123649B2B97688ND2-Amino-3-(methoxycarbonyl)pyrazineEINECS 240-387-5

Weitere Namen anzeigen

AKOS 90402BUTTPARK 35\02-15TIMTEC-BB SBB004048Methyl 3-amino-2-pyr2-aMino-pyrazine-2-Methyl3-amino-2-pyrazinecarboxyL

NSC-1236493-aminopyrazinecarboxylic acid methyl esterCHEBI:145238DTXSID10167496EC 240-387-5PYRAZINOIC ACID, 3-AMINO-, METHYL ESTERRefChem:815268DTXCID0089987

Datenbank-Bezeichner

CAS: 16298-03-6
PubChem CID: 72669
DTXSID: DTXSID10167496
ChEMBL: CHEMBL1866348
ChEBI: CHEBI:145238
UNII: B2B97688ND
EC Number: 240-387-5
Nikkaji: J236.297J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 78,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 151

Physikochemische Eigenschaften

Schmelzpunkt: 169 · 169-172 °C (lit.)
Siedepunkt: 300.8 · 300.8±37.0 °C(Predicted)
Dichte: 1.319 · 1.319±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Sealed in dry,2-8°C
Löslichkeit: Chloroform, Methanol
pka: -0.3 · -0.30±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Yellow
BRN: 127495 · 127495
InChI: 1S/C6H7N3O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3,(H2,7,9)
InChIKey: INCSQLZZXBPATR-UHFFFAOYSA-N
SMILES: COC(=O)c1nccnc1N
LogP: 0.2 at · 0.2 at 20℃ and pH7
Oberflächenspannung: 73.3 mN/m · 73.3mN/m at 1g/L and 20℃
CAS Datenbank: 16298 · 16298-03-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (58.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, 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 12 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 06-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22882

Hazard Classes and CategoriesSkin Irrit. 2 (58.3%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-37/39-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Aquatic Chronic 3

Chemie und Industrie

Anwendungen

VerwendenMethyl 3-amino-2-pyrazinecarboxylate has been used in: synthesis of 2-arylpteridin-4-ones and piperazine-derived 2-furan-2-yl-[1,2,4]triazolo[1,5-a] pyrazinesreactions with isocyanates and aroyl chlorides for conversion to pteridinediones