2,2,4-Trimethyl-1,2-dihydro-6-quinolinol

HCID 599799CAS 72107-05-2

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Grundinformationen

Standard-SMILES: CC1=CC(C)(C)Nc2ccc(O)cc21
InChIKey: QSINDHMECZQCAW-UHFFFAOYSA-N
Summenformel: C12H15NO
Durchschnittliche Molmasse: 189,25 g/mol
Monoisotopische Masse: 189,1153641

Namen und Bezeichner

Bevorzugter Name: 2,2,4-Trimethyl-1,2-dihydro-6-quinolinol
IUPAC: 2,2,4-trimethyl-1H-quinolin-6-ol
Englischer Name: 2,2,4-TRIMETHYL-1,2-DIHYDRO-QUINOLIN-6-OL
Summenformel: C12H15NO
Molmasse: 189.25

Namen und Synonyme

2,2,4-Trimethyl-1,2-dihydro-6-quinolinolRefChem:440710664-105-972107-05-22,2,4-trimethyl-1,2-dihydroquinolin-6-ol2,2,4-trimethyl-1H-quinolin-6-olEthoxyquin-desethylMFCD001930336-Quinolinol, 1,2-dihydro-2,2,4-trimethyl-SCHEMBL43758486-hydroxy-1,2-dihydro-2,2,4-trimethylquinolineSTK788955

Weitere Namen anzeigen

1,2-Dihydro-2,2,4-trimethyl-6-quinolinol2,2,4-trimethyl-1H-quinolin-6-ol - [T87309]2,2,4-trimethyl-1,2-dihydro-6-quinolinol(SALTDATA: FREE)

AKOS000270109SB68525SY2815472,2,4-Trimethyl-1,2-dihydro-6-quinolinol #E736482,2,4-Trimethyl-1,2-dihydro-quinolin-6-olSR-01000493224-1ETHOXYQUIN_met011

Datenbank-Bezeichner

CAS: 72107-05-2
PubChem CID: 599799
DTXSID: DTXSID70344827
ChEMBL: CHEMBL575020
EC Number: 664-105-9
Nikkaji: J444.040D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 32,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 257

Experimentelle und physikochemische Eigenschaften

Collision Cross Section135.06 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 178 · 178-179 °C
Siedepunkt: 337 · 337.0±42.0 °C(Predicted)
Dichte: 1.048 · 1.048±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 11.05 · 11.05±0.40(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.