6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

HCID 10302CAS 5784-74-7

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Grundinformationen

Standard-SMILES: COc1cc2c(cc1OC)C(C)NCC2
InChIKey: HMYJLVDKPJHJCF-UHFFFAOYSA-N
Summenformel: C12H17NO2
Durchschnittliche Molmasse: 207,27 g/mol
Monoisotopische Masse: 207,12592878

Überblick

6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline is a member of isoquinolines.

Namen und Bezeichner

Bevorzugter Name: 6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
IUPAC: 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
Englischer Name: 6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
Summenformel: C12H17NO2
Molmasse: 207.27

Namen und Synonyme

5784-74-76,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolineDTXSID2095938438520-68-2RefChem:103843DTXCID30207767837-124-76,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydro-isoquinolineN-Norcarnegine(+-)-Salsolidine1,2,3,4-Tetrahydro-6,7-dimethoxy-1-methylisoquinolineMFCD00694774

Weitere Namen anzeigen

ST011972Prestwick_860AKOS BBS-00006812(±)-Salsolidine (>90%)6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-ium chlorideIsoquinoline, 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydro, hydrochloride

ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-1-METHYL-1,2,3,4-tetrahydro-6,7-dimethoxy-1-methyl-isoquinolinISOQUINOLINE, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-1-METHYL-, HYDROCHLORIDESR-010008421496,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydro-isoquinoline;Salsolidine(+)-SalsolidineSpectrum_001738SpecPlus_000608

Datenbank-Bezeichner

CAS: 5784-74-7
PubChem CID: 10302
DTXSID: DTXSID20959384
ChEMBL: CHEMBL320193
ChEBI: CHEBI:94438
EC Number: 837-124-7
Nikkaji: J407.209J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 30,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 210

Experimentelle und physikochemische Eigenschaften

Collision Cross Section · 2 Einträge

150.9 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

150.18 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 117 · 117-119 °C
Siedepunkt: 140 °C · 140 °C(Press: 1 Torr)
Dichte: 1.034 · 1.034±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Store at -20°C
Löslichkeit: Chloroform (Slightly), Ethanol (Slightly)
Aggregatzustand: A crystalline solid
pka: 9.08 · 9.08±0.40(Predicted)
Farbe: Light yellow to brown
Stabilität: Hygroscopic

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, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.