6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinoline

HCID 15623CAS 1745-07-9

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Grundinformationen

Standard-SMILES: COc1cc2c(cc1OC)CNCC2
InChIKey: CEIXWJHURKEBMQ-UHFFFAOYSA-N
Summenformel: C11H15NO2
Durchschnittliche Molmasse: 193,24 g/mol
Monoisotopische Masse: 193,11027872

Überblick

Heliamine is an isoquinoline that is 1,2,3,4-tetrahydroisoquinoline substituted by methoxy groups at positions 6 and 7. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether and a diether. It is functionally related to a norsalsolinol. It is a conjugate base of a heliamine(1+).

Namen und Bezeichner

Bevorzugter Name: 6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinoline
IUPAC: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
Englischer Name: 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline
Summenformel: C11H15NO2
Molmasse: 193.24

Namen und Synonyme

6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline1745-07-9Heliamine1,2,3,4-Tetrahydro-6,7-dimethoxyisoquinolineDTXSID70169835RefChem:145459DTXCID0092326814-740-4ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-MFCD007778496,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolineBRN 0158809

Weitere Namen anzeigen

AKOS 236-89AKOS BC-0705AKOS BBS-00006335TIMTEC-BB SBB0055511H-Inden-1-amine, 2,3-dihydro-, (R)-6,7-Dimethoxy-1,2,3,4-tertahydroisoquinoline1,2,3,4-tetrahydro-6,7-dimethoxy-isoquinolin

CHEMBL12367CHEBI:5637F2167-0008Oprea1_7196095-21-04-00478 (Beilstein Handbook Reference)SCHEMBL329913SCHEMBL443555orb3027245

Datenbank-Bezeichner

CAS: 1745-07-9
PubChem CID: 15623
DTXSID: DTXSID70169835
ChEMBL: CHEMBL12367
ChEBI: CHEBI:5637
EC Number: 814-740-4
Nikkaji: J263.656E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 30,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 186

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 262 °C · 262 °C
Siedepunkt: 175 °C · 175 °C(Press: 10 Torr)
Dichte: 1.071 · 1.071±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 9.01 · 9.01±0.20(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
InChI: InChI=1S/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3
InChIKey: CEIXWJHURKEBMQ-UHFFFAOYSA-N
SMILES: C1C2=C(C=C(OC)C(OC)=C2)CCN1
CAS Datenbank: 1745 · 1745-07-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
risk_code: 22
Toxizität: mouse,LDLo,subcutaneous,180mg/kg (180mg/kg),AUTONOMIC NERVOUS SYSTEM: SYMPATHOMIMETIC,"Structure et Activite Pharmacodyanmique des Medicaments du Systeme Nerveux Vegetatif," Bovet, D., and F. Bovet-Nitti, New York, S. Karger, 1948Vol. -, Pg. 244, 1948.
hazard_code: Xn
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral