Methyl 3-amino-5-phenylthiophene-2-carboxylate

HCID 700562CAS 100063-22-7

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Grundinformationen

Standard-SMILES: COC(=O)c1sc(-c2ccccc2)cc1N
InChIKey: QESSCNMSOLRYBO-UHFFFAOYSA-N
Summenformel: C12H11NO2S
Durchschnittliche Molmasse: 233,29 g/mol
Monoisotopische Masse: 233,05104959

Namen und Bezeichner

Bevorzugter Name: Methyl 3-amino-5-phenylthiophene-2-carboxylate
IUPAC: methyl 3-amino-5-phenylthiophene-2-carboxylate
Englischer Name: Methyl 3-amino-5-phenylthiophene-2-carboxylate
Summenformel: C12H11NO2S
Molmasse: 233.29

Namen und Synonyme

methyl 3-amino-5-phenylthiophene-2-carboxylate100063-22-7DTXSID70351450RefChem:354856DTXCID00302516640-912-12-Thiophenecarboxylic acid, 3-amino-5-phenyl-, methyl esterMFCD00068161CHEMBL207663methyl 3-amino-5-(4-phenyl)thiophene-2-carboxylateF2146-00373-amino-5-phenyl-thiophene-2-carboxylic acid methyl ester

Weitere Namen anzeigen

AKOS 91618Methyl 3-amino-5-phenylthiophene-2-carboxyl3-AMINO-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID3-Amino-2-(methoxycarbonyl)-5-phenylthiopheneMethyl 3-aMino-5-phenylthiophen-2-carboxylate3-amino-4-methyl-5-phenyl-2-thiophenecarboxylate

Methyl 3-amino-5-phenyl-2-thiophenecarboxylateMaybridge1_003977methyl 3-amino-5-phenyl-thiophene-2-carboxylateSCHEMBL4317943-amino-5-phenylthiophene-2-carboxylic acid methyl esterHMS552M17TIMTEC-BB SBB005525BUTTPARK 33\08-14

Datenbank-Bezeichner

CAS: 100063-22-7
PubChem CID: 700562
DTXSID: DTXSID70351450
ChEMBL: CHEMBL207663
EC Number: 640-912-1
Nikkaji: J2.048.489F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 80,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 253

Physikochemische Eigenschaften

Schmelzpunkt: 147 °C · 147 °C
Siedepunkt: 442.5 · 442.5±45.0 °C(Predicted)
Dichte: 1.265 · 1.265±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
Aggregatzustand: crystalline powder
pka: 1.7 · 1.70±0.10(Predicted)
Farbe: Yellow
CAS Datenbank: 100063 · 100063-22-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.