4H-thieno(3,2-b)pyrrole-5-carboxylic acid

HCID 4961254

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Grundinformationen

CAS: 39793-31-2
Standard-SMILES: O=C(O)c1cc2sccc2[nH]1
InChIKey: PMHDSACGRKBACK-UHFFFAOYSA-N
Summenformel: C7H5NO2S
Durchschnittliche Molmasse: 167,19 g/mol
Monoisotopische Masse: 167,00409958

Namen und Bezeichner

Bevorzugter Name: 4H-thieno(3,2-b)pyrrole-5-carboxylic acid
IUPAC: 4H-thieno[3,2-b]pyrrole-5-carboxylic acid
Englischer Name: 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid
Summenformel: C7H5NO2S
Molmasse: 167.19

Namen und Synonyme

4H-thieno[3,2-b]pyrrole-5-carboxylic acid39793-31-2DTXSID604068874h-thieno(3,2-b)pyrrole-5-carboxylic acidRefChem:100708DTXCID10357739803-727-9DAO-IN-2MFCD07368542D-Amino acid oxidase inhibitor4h-Thieno[3,2-B]pyrole-5-Carboxylic AcidSCHEMBL335632

Weitere Namen anzeigen

79793-31-2AKOS BB-9991CHEMBRDG-BB 4012315Thieno[2,3-b]pyrrole-5-carboxylic acid4-Thieno[3,2-b]pyrrole-5-carboxylic acid4H-Thieno[3,2-b]pyrrol-5-carboxylic acid4H-thieno[2,3-d]pyrrole-5-carboxylic acid

CHEMBL507614BDBM50260725STK894042AKOS0002652684WL4H-Thieno[3,2-b]pyrrole-5-carboxylicacidorb30302895-Carboxy-thieno[3,2-b]pyrrol

Datenbank-Bezeichner

CAS: 39793-31-2
PubChem CID: 4961254
DTXSID: DTXSID60406887
ChEMBL: CHEMBL507614
EC Number: 803-727-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 81,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 185

Physikochemische Eigenschaften

Schmelzpunkt: 180 °C · 180 °C
Siedepunkt: 437.4 · 437.4±25.0 °C(Predicted)
Dichte: 1.609 · 1.609
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; DMSO:PBS (pH 7.2) (1:2): 0.3 mg/ml; Ethanol: 2 mg/ml
Aggregatzustand: Beige solid
pka: 4.36 · 4.36±0.30(Predicted)
Farbe: Light brown to gray
InChI: InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
InChIKey: PMHDSACGRKBACK-UHFFFAOYSA-N
SMILES: N1C(C(O)=O)=CC2SC=CC1=2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 39 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.