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

HCID 10302

Notes Reactions

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Basic information

CAS: 5784-74-7
Standard SMILES: COc1cc2c(cc1OC)C(C)NCC2
InChIKey: HMYJLVDKPJHJCF-UHFFFAOYSA-N
Molecular formula: C12H17NO2
Average molar mass: 207.27 g/mol
Monoisotopic mass: 207.12592878

Overview

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

Names & identifiers

Preferred name: 6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
IUPAC: 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
English name: 6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
Molecular formula: C12H17NO2
Molecular weight: 207.27

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 30.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 210

Experimental & physicochemical properties

Collision Cross Section · 2 items

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]

Physicochemical properties

Melting point: 117 · 117-119 °C
Boiling point: 140 °C · 140 °C(Press: 1 Torr)
Density: 1.034 · 1.034±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Store at -20°C
solubility: Chloroform (Slightly), Ethanol (Slightly)
form: A crystalline solid
pka: 9.08 · 9.08±0.40(Predicted)
color: Light yellow to brown
Stability: Hygroscopic
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 280 · P280-P305+P351+P338-P310
Hazard Codes: Xi
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

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.