Grundinformationen
- CAS
57988-58-6- Standard-SMILES
OC1(c2ccc(Br)cc2)CCNCC1- InChIKey
QNLXJYQUWCNYBH-UHFFFAOYSA-N- Summenformel
- C11H14BrNO
- Durchschnittliche Molmasse
- 256,14 g/mol
- Monoisotopische Masse
- 255,02587617
Überblick
a bromperidol metabolite; structure in first source
Namen und Bezeichner
- Bevorzugter Name
- 4-(4-Bromophenyl)-4-hydroxypiperidine
- IUPAC
- 4-(4-bromophenyl)piperidin-4-ol
- Lokaler Name
- 4-(4-Bromphenyl)piperidin-4-ol
- Englischer Name
- 4-(4-Bromophenyl)-4-piperidinol
- Summenformel
- C11H14BrNO
- Molmasse
- 256.14
Namen und Synonyme
57988-58-64-(4-Bromophenyl)piperidin-4-ol4-(4-Bromophenyl)-4-hydroxypiperidineDTXSID50206712BPHP cpdRefChem:513965DTXCID80129203261-065-04-(4'-Bromophenyl)-4-hydroxypiperidine4-(4-Bromophenyl)-4-piperidinol4-Piperidinol, 4-(4-bromophenyl)-MFCD00067034
Weitere Namen anzeigen
4-Bromo-2,31-diaminopyridine4-(4-Bromophenyl)-4-piperidino4-(4-BROMOPHENYL)-4-PIPERIDINOL 97%4-(4-Bromophenyl)-4-piperidinol,97%4-(4-Bromophenyl)-4-piperidinol HClPotassium chloride, for cell culture
MLS0000383134-(4-Bromophenyl)-4-piperidinol; 4-(4-Bromophenyl)-4-hydroxypiperidine; 4-(4'-Bromophenyl)-4-hydroxypiperidine; 4-(p-Bromophenyl)-4-hydroxypiperidine; 4-Hydroxy-4-(4-bromophenyl)piperidine;UMKEINECS 261-065-0BROMPERIDOL_met048Oprea1_840971SCHEMBL578373orb3021977
Datenbank-Bezeichner
- CAS
57988-58-6- PubChem CID
- 93911
- DTXSID
DTXSID50206712- ChEMBL
CHEMBL1505419- UNII
- 9S852JK8G7
- EC Number
- 261-065-0
- Nikkaji
- J296.846K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,6
- Polarare Oberfläche (TPSA)
- 32,3 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 184
Experimentelle und physikochemische Eigenschaften
Collision Cross Section145.61 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physikochemische Eigenschaften
- Schmelzpunkt
- 167 · 167-170 °C (lit.)
- Siedepunkt
- 361 · 361.0±42.0 °C(Predicted)
- Dichte
- 1.4066 · 1.4066 (rough estimate)
- Brechungsindex
- 1.612 · 1.6120 (estimate)
- storage temp.
- 2 · Sealed in dry,2-8°C
- pka
- 13.92 · 13.92±0.20(Predicted)
- Aggregatzustand
- powder to crystal
- Farbe
- White to Light yellow to Light orange
- InChI
- InChI=1S/C11H14BrNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2
- InChIKey
- QNLXJYQUWCNYBH-UHFFFAOYSA-N
- SMILES
- N1CCC(C2=CC=C(Br)C=C2)(O)CC1
- CAS Datenbank
- 57988 · 57988-58-6(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (97.6%): 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information4-Piperidinol, 4-(4-bromophenyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29333999
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites4-(4-Bromophenyl)piperidin-4-ol is a known human metabolite of bromperidol.
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