4,5,6,7-Tetrahydro-1-benzothiophene-2-carboxylic acid

HCID 2063443

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Grundinformationen

CAS: 40133-07-1
Standard-SMILES: O=C(O)c1cc2c(s1)CCCC2
InChIKey: ROLXOQXKNDKXTA-UHFFFAOYSA-N
Summenformel: C9H10O2S
Durchschnittliche Molmasse: 182,24 g/mol
Monoisotopische Masse: 182,04015056

Namen und Bezeichner

Bevorzugter Name: 4,5,6,7-Tetrahydro-1-benzothiophene-2-carboxylic acid
IUPAC: 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
Englischer Name: 4,5,6,7-Tetrahydro-benzo[b]thiophene-2-carboxylic acid
Summenformel: C9H10O2S
Molmasse: 182.24

Namen und Synonyme

4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylic acid4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid4,5,6,7-Tetrahydrobenzo(b)thiophene-2-carboxylic acidRefChem:507519852-958-140133-07-14,5,6,7-Tetrahydro-benzo[b]thiophene-2-carboxylic acidMFCD00464469CHEMBL14972094567-Tetrahydrobenzo[b]thiophene-2-carboxylic acidBenzo[b]thiophene-2-carboxylic acid, 4,5,6,7-tetrahydro-SMR000061095

Weitere Namen anzeigen

4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid(SALTDATA: FREE)4,5,6,7-Tetrahydro-1-benzothiophene-2-carboxylic acid, 2-Carboxy-4,5,6,7-tetrahydrobenzo[b]thiophene, 2-Carboxy-4,5,6,7-tetrahydro-1-benzothiophene

Enamine_001826Oprea1_686622MLS0000964334,5,6,7-Tetrahydrobenzo[b]thiophene-2-carboxylicacidSCHEMBL1068704DTXSID70366266ROLXOQXKNDKXTA-UHFFFAOYSA-NHMS1399C22

Datenbank-Bezeichner

CAS: 40133-07-1
PubChem CID: 2063443
DTXSID: DTXSID70366266
ChEMBL: CHEMBL1497209
EC Number: 852-958-1
Nikkaji: J1.252.807H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 65,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 193

Physikochemische Eigenschaften

Schmelzpunkt: 196 ℃ · 196℃
Siedepunkt: 368.1 · 368.1±42.0 °C(Predicted)
Dichte: 1.317 · 1.317±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 3.91 · 3.91±0.20(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White
Wasserlöslichkeit: Sparingly soluble in water.(0.26 g/L) (25°C),
InChI: InChI=1S/C9H10O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h5H,1-4H2,(H,10,11)
InChIKey: ROLXOQXKNDKXTA-UHFFFAOYSA-N
SMILES: C12CCCCC=1C=C(C(O)=O)S2

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

hs_code: 2934999090
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

VerwendenIt is used as pharmaceutical intermediate. Benzoylthiophenes are allosteric enhancers (AE) of agonist activity at the A1 adenosine receptor.