Methyl-3-aminothiophen-2-carboxylat

Methyl 3-amino-2-thiophenecarboxylate

HCID 89652CAS 22288-78-4

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Grundinformationen

Standard-SMILES: COC(=O)c1sccc1N
InChIKey: TWEQNZZOOFKOER-UHFFFAOYSA-N
Summenformel: C6H7NO2S
Durchschnittliche Molmasse: 157,19 g/mol
Monoisotopische Masse: 157,01974946

Namen und Bezeichner

Bevorzugter Name: Methyl 3-amino-2-thiophenecarboxylate
IUPAC: methyl 3-aminothiophene-2-carboxylate
Lokaler Name: Methyl-3-aminothiophen-2-carboxylat
Englischer Name: Methyl 3-amino-2-thiophenecarboxylate
Summenformel: C6H7NO2S
Molmasse: 157.19

Namen und Synonyme

22288-78-4Methyl 3-aminothiophene-2-carboxylateMethyl 3-amino-2-thiophenecarboxylate2-Thiophenecarboxylic acid, 3-amino-, methyl ester3-Amino-thiophene-2-carboxylic acid methyl esterEINECS 244-895-8E7S8G23AHXDTXSID7073436RefChem:815157DTXCID3036658244-895-83-Aminothiophene-2-carboxylic acid methyl ester

Weitere Namen anzeigen

3-aminothiophene-2-carboxylateM3AT2CAKOS 92421ina-5545-2Methyl3-amAKOS B020093Methyl 3-amino-2-3-Amino-2-thenoateRARECHEM AM UC 0123

MFCD000097653-Amino-2-thiophenecarboxylic Acid Methyl Ester3-Amino-2-carbomethoxythiophene64615-13-0methyl3-aminothiophene-2-carboxylateUNII-E7S8G23AHXBIDD:GT0444SCHEMBL102285

Datenbank-Bezeichner

CAS: 22288-78-4
PubChem CID: 89652
DTXSID: DTXSID7073436
UNII: E7S8G23AHX
EC Number: 244-895-8
Nikkaji: J207.957G

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: 62 · 62-64 °C (lit.)
Siedepunkt: 100 · 100-102 °C/0.1 mmHg (lit.)
Dichte: 1.274 · 1.274 (estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
Flammpunkt: 100 · 100-102°C/0.1mm
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Soluble in alcohol, toluene, xylene and other solvents
Aggregatzustand: Fine Crystalline Powder
pka: 1.86 · 1.86±0.10(Predicted)
Farbe: Beige to beige-brown
Wasserlöslichkeit: Slightly soluble in water.
BRN: 1365614 · 1365614
InChI: InChI=1S/C6H7NO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,7H2,1H3
InChIKey: TWEQNZZOOFKOER-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)SC=CC=1N
CAS Datenbank: 22288 · 22288-78-4(CAS DataBase Reference)
EPA chemische Informationen: 2 · 2-Thiophenecarboxylic acid, 3-amino-, methyl ester (22288-78-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (96.2%): 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 53 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (96.2%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29349990
RTECS-Nr.: XM8347500
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36/37/39-22
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2-Thiophenecarboxylic acid, 3-amino-, methyl ester: INACTIVE

Anwendungen

VerwendenMethyl 3-amino-2-thiophenecarboxylate was used in:the synthesis of 4-nitro and 4-aminothienyl ureastotal synthesis of quinazolinocarboline alkaloidspreparation of thienopyrimidinone analogs