2-Thiophenecarboxamide

HCID 22063CAS 5813-89-8

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Grundinformationen

Standard-SMILES: NC(=O)c1cccs1
InChIKey: DENPQNAWGQXKCU-UHFFFAOYSA-N
Summenformel: C5H5NOS
Durchschnittliche Molmasse: 127,17 g/mol
Monoisotopische Masse: 127,00918496

Namen und Bezeichner

Bevorzugter Name: 2-Thiophenecarboxamide
IUPAC: thiophene-2-carboxamide
Englischer Name: 2-Thiophenecarboxamide
Summenformel: C5H5NOS
Molmasse: 127.16

Namen und Synonyme

2-THIOPHENECARBOXAMIDEThiophene-2-carboxamide5813-89-8NSC 109369BRN 0110153DTXSID602068495-18-06-00162 (Beilstein Handbook Reference)RefChem:89466DTXCID40129340DENPQNAWGQXKCU-UHFFFAOYSA-N2-Thienylamide2-Thenamide

Weitere Namen anzeigen

BTB 07541NSC109369ZINC00153111164453_ALDRICH

MFCD000104252-(Aminocarbonyl)thiophenethiolamidethiophenic imineSCHEMBL120212AKOS000265960SY048620T1252

Datenbank-Bezeichner

CAS: 5813-89-8
PubChem CID: 22063
DTXSID: DTXSID60206849
EC Number: 677-823-2
Nikkaji: J59.658B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 71,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 105

Physikochemische Eigenschaften

Schmelzpunkt: 181 · 181-183 °C(lit.)
Siedepunkt: 313.5 · 313.5±15.0 °C(Predicted)
Dichte: 1.255 · 1.255 (estimate)
Brechungsindex: 1.548 · 1.5480 (estimate)
storage temp.: 2 · 2-8°C(protect from light)
Aggregatzustand: Crystalline Powder or Crystals
pka: 15.84 · 15.84±0.50(Predicted)
Farbe: White to grayish
BRN: 110153 · 110153
CAS Datenbank: 5813 · 5813-89-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (20%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (20%)；Skin Irrit. 2 (20%)；Eye Irrit. 2 (20%)；Acute Tox. 4 (20%)；STOT SE 3 (20%)

Sicherheitsdaten

wgk: 3
hs_code: 29349990
RTECS-Nr.: XM8290000
risk_code: 36/37/38-20/21/22
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 36/37/39-26-22

Chemie und Industrie

Anwendungen

Verwenden2-Thiophenecarboxamide is a small molecule DnaK modulator targeting the β (nucleotide binding) domain for potential use as antibacterial agent.