Methyl-2-amino-3-thenoat

Methyl 2-amino-3-thenoate

HCID 78381CAS 4651-81-4

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COC(=O)c1ccsc1N
InChIKey: DGGJQLCAYQCPDD-UHFFFAOYSA-N
Summenformel: C6H7NO2S
Durchschnittliche Molmasse: 157,19 g/mol
Monoisotopische Masse: 157,01974946

Überblick

Methyl 2-aminothiophene-3-carboxylate is a thiophenecarboxylic acid.

Namen und Bezeichner

Bevorzugter Name: Methyl 2-amino-3-thenoate
IUPAC: methyl 2-aminothiophene-3-carboxylate
Lokaler Name: Methyl-2-amino-3-thenoat
Englischer Name: Methyl 2-aminothiophene-3-carboxylate
Summenformel: C6H7NO2S
Molmasse: 157.19

Namen und Synonyme

Methyl 2-amino-3-thenoateEINECS 225-084-8DTXSID70196863NSC 523742RefChem:813984DTXCID10119354225-084-8methyl 2-aminothiophene-3-carboxylate4651-81-4methyl 2-amino-3-thiophenecarboxylatemethyl2-aminothiophene-3-carboxylateMFCD00159547

Weitere Namen anzeigen

AKOS 90546METHYL 2-AAKOS B014692BUTTPARK 46\18-81ART-CHEM-BB B014692Methyl-2-amino-3-thenoatMethyl 2-aMinothiophene-3-carbo2-Amino-3-carbomethoxythiophene

Maybridge1_003714NSC523742NSC-5237423-Thiophenecarboxylic acid, 2-amino-, methyl esterC26DR8VS6PSCHEMBL1900882-aminothiophene-3-carboxylic acid methyl ester2-Amino-thiophene-3-carboxylic acid methyl ester

Datenbank-Bezeichner

CAS: 4651-81-4
PubChem CID: 78381
DTXSID: DTXSID70196863
ChEBI: CHEBI:194919
UNII: C26DR8VS6P
EC Number: 225-084-8
Nikkaji: J297.869E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 80,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 140

Physikochemische Eigenschaften

Schmelzpunkt: 76 · 76-81 °C (lit.)
Siedepunkt: 259.5 · 259.5±20.0 °C(Predicted)
Dichte: 1.319 · 1.319±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: solid
pka: 0.1 · 0.10±0.10(Predicted)
Farbe: Beige
InChI: InChI=1S/C6H7NO2S/c1-9-6(8)4-2-3-10-5(4)7/h2-3H,7H2,1H3
InChIKey: DGGJQLCAYQCPDD-UHFFFAOYSA-N
SMILES: C1(N)SC=CC=1C(OC)=O
CAS Datenbank: 4651 · 4651-81-4(CAS DataBase Reference)

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

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenMethyl 2-aminothiophene-3-carboxylate may be used to prepare 3-thiaisatoic anhydride via hydrolysis, followed by the reaction with phosgene.