Methyl-2-amino-5-methyl-3-thiophenecarboxylate

HCID 675878

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Grundinformationen

CAS: 19369-53-0
Standard-SMILES: COC(=O)c1cc(C)sc1N
InChIKey: GHPDMFBHITXJAZ-UHFFFAOYSA-N
Summenformel: C7H9NO2S
Durchschnittliche Molmasse: 171,22 g/mol
Monoisotopische Masse: 171,03539953

Namen und Bezeichner

Bevorzugter Name: Methyl-2-amino-5-methyl-3-thiophenecarboxylate
IUPAC: methyl 2-amino-5-methylthiophene-3-carboxylate
Englischer Name: 2-Amino-5-methyl-thiophene-3-carboxylic acid methyl ester
Summenformel: C7H9NO2S
Molmasse: 171.22

Namen und Synonyme

methyl-2-amino-5-methyl-3-thiophenecarboxylateRefChem:818449672-047-0methyl 2-amino-5-methylthiophene-3-carboxylate19369-53-0MFCD019221012-AMINO-5-METHYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTERmethyl 2-amino-5-methyl-3-thiophenecarboxylate3-Thiophenecarboxylic acid, 2-amino-5-methyl-, methyl ester2-Amino-5-methylthiophene-3-carboxylic acid methyl esterHMS1637K20Methyl 2-amino-5-methyl-thiophene-3-carboxylate

Weitere Namen anzeigen

12-AMINO-6-METHYLTHIOPHENE-3-CARBOXYLATE2-Amino-3-(methoxycarbonyl)-5-methylthiophene2-amino-5-methyl-3-thiophenecarboxylic acid methyl estermethyl 2-amino-5-methylthiophene-3-carboxylate - [M22094]methyl 2-amino-5-methylthiophene-3-carboxylate(SALTDATA: FREE)

AKOS000111622FS-1358SY014209EN300-2277072-Amino-5-methyl-3-thiophenecarboxylic Acid Methyl Ester; 2-Amino-3-(methoxycarbonyl)-5-methylthiophene; 2-Amino-5-methylthiophene-3-carboxylic Acid Methyl EsterBCP03568AM803447BB 0254724

Datenbank-Bezeichner

CAS: 19369-53-0
PubChem CID: 675878
DTXSID: DTXSID90350228
ChEMBL: CHEMBL4095885
EC Number: 672-047-0
Nikkaji: J455.887A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 80,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 163

Physikochemische Eigenschaften

Schmelzpunkt: 113 · 113-118°
Siedepunkt: 278.2 · 278.2±35.0 °C(Predicted)
Dichte: 1.264 · 1.264±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
Löslichkeit: soluble in DMSO, Methanol
Aggregatzustand: Solid
pka: 0.42 · 0.42±0.10(Predicted)
Farbe: Brown
InChI: InChI=1S/C7H9NO2S/c1-4-3-5(6(8)11-4)7(9)10-2/h3H,8H2,1-2H3
InChIKey: GHPDMFBHITXJAZ-UHFFFAOYSA-N
SMILES: C1(N)SC(C)=CC=1C(OC)=O

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 2-Amino-5-methylthiophene-3-carboxylate is used as a starting reagent in the synthesis of Thieno[2,3-b]Pyridinones and 4-Hydroxy-6-oxo-6,7-dihydro-thieno[2,3-b]pyridine derivatives, compounds that act as cytoprotectants and inhibitors of the N-Methyl-D-aspartate (NMDA) receptor.