Azacyclonol

HCID 15723CAS 115-46-8

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Grundinformationen

Standard-SMILES: OC(c1ccccc1)(c1ccccc1)C1CCNCC1
InChIKey: ZMISODWVFHHWNR-UHFFFAOYSA-N
Summenformel: C18H21NO
Durchschnittliche Molmasse: 267,4 g/mol
Monoisotopische Masse: 267,16231429

Überblick

Diphenyl(4-piperidinyl)methanol is a diarylmethane.

Namen und Bezeichner

Bevorzugter Name: Azacyclonol
IUPAC: diphenyl(piperidin-4-yl)methanol
Englischer Name: alpha,alpha-Diphenyl-4-piperidinomethanol
Summenformel: C18H21NO
Molmasse: 267.37

Namen und Synonyme

Azacyclonol115-46-8diphenyl(piperidin-4-yl)methanolgamma-PipradolAzaciclonoloAzacyclonolumazaciclonolDTXSID20452802MMR990PEMDTXCID0025280RefChem:115914204-092-5

Weitere Namen anzeigen

Azacyclanolalpha,alpha-diphenyl-4-piperidinemethanomer17MER 17FrenquelFrenotonMDL 4829

alpha,alpha-diphenyl-4-piperidinomethanolalpha-(4-Piperidyl)benzhydrolDiphenyl(4-piperidinyl)methanol4-Piperidinemethanol, alpha,alpha-diphenyl-alpha,alpha-Diphenyl-4-piperidinemethanolAtaractanCalmeranPsychosan

Datenbank-Bezeichner

CAS: 115-46-8
PubChem CID: 15723
DTXSID: DTXSID2045280
ChEMBL: CHEMBL127508
ChEBI: CHEBI:93706
UNII: 2MMR990PEM
EC Number: 204-092-5
Nikkaji: J5.268J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 32,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 20
Formalladung: 0
Komplexität: 268

Experimentelle und physikochemische Eigenschaften

Drugs · 2 Einträge

DEA NFLIS-Drug Category -> Depressants and Tranquilizers

Pharmaceuticals -> Metabolite of Fexofenadine

Solubility>40.1 [ug/mL] (The mean of the results at pH 7.4)

Collision Cross Section159.3 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 160 · 160-163 °C
Siedepunkt: 410.55 °C · 410.55°C (rough estimate)
Dichte: 1.0449 · 1.0449 (rough estimate)
Dampfdruck: 0 Pa · 0Pa at 25℃
Brechungsindex: 1.51 · 1.5100 (estimate)
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: Chloroform, Methanol (Slightly, Sonicated)
pka: 13.32 · 13.32±0.29(Predicted)
Aggregatzustand: Solid
Farbe: White to light beige
InChI: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2
InChIKey: ZMISODWVFHHWNR-UHFFFAOYSA-N
SMILES: C(O)(C1CCNCC1)(C1=CC=CC=C1)C1=CC=CC=C1
CAS Datenbank: 115 · 115-46-8(CAS DataBase Reference)
NIST chemische Informationen: Azacyclonol(115-46-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 17 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 09-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5946

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: WGK 3 highly water endangering
hs_code: 29333999
RTECS-Nr.: TN0470000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2

Chemie und Industrie

Pharmakologische Informationen

Metabolism/MetabolitesAzacyclonol is a known human metabolite of terfenadine.

Anwendungen · 2 Einträge

Beschreibungalpha,alpha-Diphenyl-4-piperidinomethanol is an important organic synthetic substance for the synthesis of diphenyl-4-piperidinomethanol. It is also used as a pharmaceutical intermediate in the preparation of terfenadine and Fexofenadine hydrochloride.

VerwendenAnxiolytic;H1 antagonist