1-Pentyl-1H-indole-3-carboxylic acid
Grundinformationen
- CAS
727421-73-0- Standard-SMILES
CCCCCn1cc(C(=O)O)c2ccccc21- InChIKey
HAPJUNILBCTRIJ-UHFFFAOYSA-N- Summenformel
- C14H17NO2
- Durchschnittliche Molmasse
- 231,29 g/mol
- Monoisotopische Masse
- 231,12592879
Namen und Bezeichner
- Bevorzugter Name
- 1-Pentyl-1H-indole-3-carboxylic acid
- IUPAC
- 1-pentylindole-3-carboxylic acid
- Englischer Name
- 1-pentyl-1H-indole-3-carboxylic acid
- Summenformel
- C14H17NO2
- Molmasse
- 231.29
Namen und Synonyme
1-pentyl-1H-indole-3-carboxylic acid727421-73-0DTXSID101024523RefChem:1056256DTXCID6015087421-pentylindole-3-carboxylic acidMFCD05859192PB-22 3-carboxyindole metabolite3-carboxy-1-pentyl-1H-indoleorb1302211orb1940260SCHEMBL11903673
Weitere Namen anzeigen
PB-22 3-carboxyindol metabolite1H-Indole-3-carboxylic acid, 1-pentyl-PB-22 3-carboxyindole metabolite solution1-pentyl-1H-indole-3-carboxylic acid, 10 mM in DMSO1pentyl1Hindole3carboxylic acid,1 pentyl 1H indole 3 carboxylic acid
SCHEMBL31052987HAPJUNILBCTRIJ-UHFFFAOYSA-NEBC-14615STL139318AKOS003349264BS-3132ST085824CS-0199220
Datenbank-Bezeichner
- CAS
727421-73-0- PubChem CID
- 17381723
- DTXSID
DTXSID101024523- Nikkaji
- J3.294.268G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 42,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 17
- Formalladung
- 0
- Komplexität
- 267
Physikochemische Eigenschaften
- Siedepunkt
- 418.3 · 418.3±18.0 °C(Predicted)
- Dichte
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; DMSO:PBS(pH7.2) (1:1): 0.5 mg/ml; Ethanol: 10 mg/ml
- Aggregatzustand
- A crystalline solid
- pka
- 4.01 · 4.01±0.10(Predicted)
- Major Application
- forensics and toxicologyforensics and toxicology
- InChI
- 1S/C14H17NO2/c1-2-3-6-9-15-10-12(14(16)17)11-7-4-5-8-13(11)15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,16,17)
- InChIKey
- HAPJUNILBCTRIJ-UHFFFAOYSA-N
- SMILES
- [n]1(c2c(c(c1)C(=O)O)cccc2)CCCCC
Sicherheit und Regulatorisches
Sicherheitsdaten
- wgk
- WGK 2
- ridadr
- UN 1648 3 / PGII
- hs_code
- 2933998090
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
Chemie und Industrie
Anwendungen
VerwendenPB-22 is an analog of the potent synthetic cannabinoid, JWH 018 , which differs by having 8-hydroxyquinoline replacing the naphthalene group of JWH 018. PB-22 3-carboxyindole metabolite is expected to be a metabolite of PB-22 that would be detectable both in serum and urine. The physiological and toxicological properties of this compound are not known. This product is intended for forensic and research applications.
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