methyl 1H-1,2,4-triazole-3-carboxylate

HCID 2735089

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 4928-88-5
Standard-SMILES: COC(=O)c1ncn[nH]1
InChIKey: QMPFMODFBNEYJH-UHFFFAOYSA-N
Summenformel: C4H5N3O2
Durchschnittliche Molmasse: 127,1 g/mol
Monoisotopische Masse: 127,0381764

Namen und Bezeichner

Bevorzugter Name: methyl 1H-1,2,4-triazole-3-carboxylate
IUPAC: methyl 1H-1,2,4-triazole-5-carboxylate
Englischer Name: Methyl 1,2,4-triazole-3-carboxylate
Summenformel: C4H5N3O2
Molmasse: 127.1

Namen und Synonyme

methyl 1H-1,2,4-triazole-3-carboxylateMethyl 1,2,4-triazole-3-carboxylatemethyl 1H-1,2,4-triazole-5-carboxylateDTXSID10370605RefChem:812807DTXCID30321639480-470-5610-451-04928-88-5methyl 4H-1,2,4-triazole-3-carboxylate1H-1,2,4-Triazole-3-carboxylic acid methyl esterMFCD00135989

Weitere Namen anzeigen

Methyl 1H-1-1H-1,2,4-triazoLRibavirin API Impurity J4-triazole-3-carboxylateMethyl triazole carboxylate1,2,4-Triazole-3-carboxylatemMethyl triazole-3-carboxylate

2227213-13-8Methyl-1H-1,2,4-triazole-3-carboxylate1H-1,2,4-Triazole-3-carboxylic acid, methyl esterAKOS009143218CCG-321689HY-W007685methyl1H-1,2,4-triazole-3-carboxylateAS-10771

Datenbank-Bezeichner

CAS: 4928-88-5
PubChem CID: 2735089
DTXSID: DTXSID10370605
EC Number: 480-470-5、610-451-0
Nikkaji: J39.082H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 67,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 9
Formalladung: 0
Komplexität: 116

Physikochemische Eigenschaften

Schmelzpunkt: 196 · 196-199 °C(lit.)
Siedepunkt: 283.9 · 283.9±23.0 °C(Predicted)
Dichte: 1.38 · 1.380±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 7.96 · 7.96±0.20(Predicted)
Aggregatzustand: Liquid
Farbe: Clear colorless to yellow
InChI: InChI=1S/C4H5N3O2/c1-9-4(8)3-5-2-6-7-3/h2H,1H3,(H,5,6,7)
InChIKey: QMPFMODFBNEYJH-UHFFFAOYSA-N
SMILES: N1C(C(OC)=O)=NC=N1
CAS Datenbank: 4928 · 4928-88-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 06-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26678

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenMethyl 1,2,4-Triazole-3-carboxylate has been used as a reactant for the preparation of Ribavirin (1-β-D-ribofuranosyl)-1,2,4-triazole-3-carboxamide, an antiviral agent.