2-Thiophenbuttersaeure

4-(2-Thienyl)Butyric Acid

HCID 78386CAS 4653-11-6

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Grundinformationen

Standard-SMILES: O=C(O)CCCc1cccs1
InChIKey: VYTXLSQVYGNWLV-UHFFFAOYSA-N
Summenformel: C8H10O2S
Durchschnittliche Molmasse: 170,23 g/mol
Monoisotopische Masse: 170,04015056

Überblick

4-(2-thienyl)butyric acid is a monocarboxylic acid that is butyric acid bearing a 2-thienyl group at position 4. It has a role as a hapten. It is a monocarboxylic acid and a member of thiophenes. It is functionally related to a butyric acid.

Namen und Bezeichner

Bevorzugter Name: 4-(2-Thienyl)Butyric Acid
IUPAC: 4-thiophen-2-ylbutanoic acid
Lokaler Name: 2-Thiophenbuttersaeure
Englischer Name: 4-(2-THIENYL)BUTYRIC ACID
Summenformel: C8H10O2S
Molmasse: 170.23

Namen und Synonyme

4-(2-Thienyl)butyric acid4653-11-62-Thiophenebutanoic acid4-(2-Thienyl)butanoic acidCHEBI:40114VLB4C9G6WYDTXSID70196868RefChem:970894-TByADTXCID10119359225-090-04-(thiophen-2-yl)butanoic acid

Weitere Namen anzeigen

4-(2-thienyl)butyricaciThiophene-2-butanoic acid2-(2-THIENYL)BUTYRIC ACID4-(2-Thienyl)butyricacid,98+%4-(2-Thienyl)butyric acid, GC 97%

4-thiophen-2-ylbutanoic acid2-Thiophenebutyric acid4-Thiophen-2-yl-butyric acidMFCD000054634-thien-2-ylbutanoic acid4-(2-thienyl)-butyric acidgamma-(alpha-thienyl)butyricacid4-(2-Thienyl)butyric acid, 98%

Datenbank-Bezeichner

CAS: 4653-11-6
PubChem CID: 78386
DTXSID: DTXSID70196868
ChEMBL: CHEMBL1230333
ChEBI: CHEBI:40114
UNII: VLB4C9G6WY
EC Number: 225-090-0
Nikkaji: J205D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 65,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 11
Formalladung: 0
Komplexität: 136

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Physikochemische Eigenschaften

Schmelzpunkt: 13.5 · 13.5-15 °C
Siedepunkt: 122 °C · 122°C 0,3mm
Dichte: 1.169 g/mL · 1.169 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.532(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 4.71 · 4.71±0.10(Predicted)
Aggregatzustand: Liquid
Wichte: 1.169 · 1.1690
Farbe: Clear slightly brown
BRN: 127982 · 127982
InChI: 1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)
InChIKey: VYTXLSQVYGNWLV-UHFFFAOYSA-N
SMILES: OC(=O)CCCc1cccs1
CAS Datenbank: 4653 · 4653-11-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.8%): 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)

Sicherheitsdaten

wgk: 3
hs_code: 29309099
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Thiophenebutanoic Acid is used to prepare cell-penetrating peptide α-keto-amide calpain inhibitors as potential treatment for muscular dystrophy. it is also used to prepare isochroman carboxylic acid derivatives as potential anti-diabetic agents.