3,4-Dihydro-6,7-dimethoxyisoquinoline

HCID 30058

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Basic information

CAS: 3382-18-1
Standard SMILES: COc1cc2c(cc1OC)CCN=C2
InChIKey: NSLJVQUDZCZJLK-UHFFFAOYSA-N
Molecular formula: C11H13NO2
Average molar mass: 191.23 g/mol
Monoisotopic mass: 191.09462866

Names & identifiers

Preferred name: 3,4-Dihydro-6,7-dimethoxyisoquinoline
IUPAC: 6,7-dimethoxy-3,4-dihydroisoquinoline
English name: 6,7-Dimethoxy-3,4-dihydroisoquinoline
Molecular formula: C11H13NO2
Molecular weight: 191.23

Names & synonyms

3382-18-13,4-Dihydro-6,7-dimethoxyisoquinolineDEHYDROHELIAMINEIsoquinoline, 3,4-dihydro-6,7-dimethoxy-D6LM439T76EINECS 222-185-9NSC-6275883,4-DIHYDROBACKEBERGINEDTXSID90187475RefChem:486183DTXCID00109966222-185-9

Show more names

6,7-Dimethoxy-3,4-dihydroisoquinoline,97%6,7-DIMETHOXY-3,4-DIHYDROISOQUINOLINE 3382-18-16,7-Dimethoxy-3,4-dihydroisoquinoline ISO 9001：2015 REACH

6,7-Dimethoxy-3,4-dihydroisoquinoline6,7-Dimethoxy-3,4-dihydro-isoquinolineMFCD00266748NSC6275886,7-Bis-(d3)-methoxy-3,4-dihydroisoquinoline (N-1)Isoquinoline,3,4-dihydro-6,7-dimethoxy-Oprea1_728067SCHEMBL251439

Database identifiers

CAS: 3382-18-1
PubChem CID: 30058
DTXSID: DTXSID90187475
ChEMBL: CHEMBL1998359
UNII: D6LM439T76
EC Number: 222-185-9
Nikkaji: J205.468J

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 30.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 217

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 39 · 39-40℃
Boiling point: 155 · 155-161℃/1mm
Density: 1.13 · 1.13±0.1 g/cm3(Predicted)
refractive index: 1.593 · 1.5930
pka: 5.79 · 5.79±0.20(Predicted)
form: Low Melting Solid
color: Yellow
CAS DataBase Reference: 3382 · 3382-18-1
FDA UNII: 6 LM439T76 · D6LM439T76
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a