1-Benzylpiperidin-4-ol

HCID 78461CAS 4727-72-4

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Grundinformationen

Standard-SMILES: OC1CCN(Cc2ccccc2)CC1
InChIKey: BPPZXJZYCOETDA-UHFFFAOYSA-N
Summenformel: C12H17NO
Durchschnittliche Molmasse: 191,27 g/mol
Monoisotopische Masse: 191,13101416

Namen und Bezeichner

Bevorzugter Name: 1-Benzylpiperidin-4-ol
IUPAC: 1-benzylpiperidin-4-ol
Lokaler Name: 1-Benzylpiperidin-4-ol
Englischer Name: 1-Benzyl-4-hydroxypiperidine
Summenformel: C12H17NO
Molmasse: 191.27

Namen und Synonyme

1-Benzylpiperidin-4-olEINECS 225-226-9NSC 72991DTXSID80197083RefChem:430039DTXCID90119574225-226-91-Benzyl-4-hydroxypiperidine4727-72-41-Benzyl-4-piperidinolN-Benzyl-4-hydroxypiperidine1-Benzyl-piperidin-4-ol

Weitere Namen anzeigen

N-BENZYL-4-PIPERIDINOLCompound Fr12729benzyl-4-piperidinolLABOTEST-BB LT00159455Revefenacin Impurity 334-Piperidinol, 1-benzyl-1-Benzyl-4-hydroxypiperide

4-Piperidinol, 1-(phenylmethyl)-4-hydroxy-n-benzylpiperidineMFCD000065031-(Phenylmethyl)-4-piperidinolN-benzylpiperidin-4-ol4-hydroxy-1-benzylpiperidine1-(phenylmethyl)piperidin-4-olCHEMBL4796237

Datenbank-Bezeichner

CAS: 4727-72-4
PubChem CID: 78461
DTXSID: DTXSID80197083
ChEMBL: CHEMBL4796237
EC Number: 225-226-9
Nikkaji: J31.374B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 23,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 158

Physikochemische Eigenschaften

Schmelzpunkt: 61 · 61-63 °C(lit.)
Siedepunkt: 127 · 127-128 °C2 mm Hg(lit.)
Dichte: 1.0096 · 1.0096 (rough estimate)
Brechungsindex: 1.5212 · 1.5212 (estimate)
Flammpunkt: 121 · 121-123°C/0.7mm
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform, Methanol
pka: 14.87 · 14.87±0.20(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to yellow
BRN: 146118 · 146118
InChI: InChI=1S/C12H17NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
InChIKey: BPPZXJZYCOETDA-UHFFFAOYSA-N
SMILES: N1(CC2=CC=CC=C2)CCC(O)CC1
CAS Datenbank: 4727 · 4727-72-4(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Piperidinol, 1-(phenylmethyl)-(4727-72-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (81.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (81.2%)

Sicherheitsdaten

wgk: 2
ridadr: UN 2811 6.1/PG 3
hs_code: 29333990
risk_code: 25-36/37/38-20/21/22
hazard_code: T,C,Xi,Xn
safety_code: 26-45-37/39-36
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1-Benzyl-4-hydroxypiperidine is the reactant for synthesis of: Muscarinic acetylcholine receptor antagonist and beta 2 adrenoceptor agonist1 Fatty acid amide hydrolase inhibitors PI3 kinase-alpha inhibitors Flavonoid derivatives used as dual binding acetylcholinesterase inhibitors Urotensin-II receptor antagonists Rho kinase inhibitors.