4-Benzylpiperidin-4-ol

4-Benzyl-4-piperidinol

HCID 98152CAS 51135-96-7

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Grundinformationen

Standard-SMILES: OC1(Cc2ccccc2)CCNCC1
InChIKey: KJZBZOFESQSBCV-UHFFFAOYSA-N
Summenformel: C12H17NO
Durchschnittliche Molmasse: 191,27 g/mol
Monoisotopische Masse: 191,13101416

Namen und Bezeichner

Bevorzugter Name: 4-Benzyl-4-piperidinol
IUPAC: 4-benzylpiperidin-4-ol
Lokaler Name: 4-Benzylpiperidin-4-ol
Englischer Name: 4-Benzyl-4-hydroxypiperidine
Summenformel: C12H17NO
Molmasse: 191.27

Namen und Synonyme

4-Benzylpiperidin-4-ol51135-96-74-Benzyl-4-hydroxypiperidine4-Benzyl-4-piperidinol4-Piperidinol, 4-benzyl-4-Piperidinol, 4-(phenylmethyl)-4-(phenylmethyl)-4-piperidinolLR6D2NEF7KEINECS 257-003-7NSC 83237NSC-83237DTXSID40199164

Weitere Namen anzeigen

SKL206TIMTEC-BB SBB0036294-benzyl-4-piperidinoPiperidin-4-ol, 4-benzyl-Piperidin-4-ol, 4-phenylmethyl-

RefChem:518471DTXCID70121655257-003-7MFCD00023147MLS000737111SMR000459179NSC832374benzyl-piperidin-4-ol

Datenbank-Bezeichner

CAS: 51135-96-7
PubChem CID: 98152
DTXSID: DTXSID40199164
ChEMBL: CHEMBL1409838
UNII: LR6D2NEF7K
EC Number: 257-003-7
Nikkaji: J83.612E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 32,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 169

Experimentelle und physikochemische Eigenschaften

Solubility>28.7 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 80 · 80-85 °C
Siedepunkt: 327.03 °C · 327.03°C (rough estimate)
Dichte: 1.0096 · 1.0096 (rough estimate)
Brechungsindex: 1.5212 · 1.5212 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Crystalline Powder
pka: 14.94 · 14.94±0.20(Predicted)
Farbe: Yellow to brownish
Wasserlöslichkeit: Slightly soluble in water.
BRN: 1451803 · 1451803
CAS Datenbank: 51135 · 51135-96-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (90.7%)

Sicherheitsdaten

hs_code: 29333999
RTECS-Nr.: TN6836000
risk_code: 36/37/38-22
hazard_code: Xn,Xi
safety_code: 37/39-26

Chemie und Industrie

Anwendungen

VerwendenIt is a building block used for the synthesis of various compounds, having therapeutic properties, such as synthesis of 4-Benzimidazolyl-piperidinylcarbonyl-piperidine analogs as histamine H3 antagonists.