Basic information
- CAS
65492-87-7- Standard SMILES
COc1cc2c(cc1OC)C(C)N(c1ccc([N+](=O)[O-])cc1)CC2- InChIKey
WEMOGULWVIWQHB-UHFFFAOYSA-N- Molecular formula
- C18H20N2O4
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.14230712
Names & identifiers
- Preferred name
- 6,7-Dimethoxy-1-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
- IUPAC
- 6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
- English name
- (1S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)isoquinoline
- Molecular formula
- C18H20N2O4
- Molecular weight
- 328.36
Names & synonyms
65492-87-7DTXSID009840936,7-Dimethoxy-1-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolineRefChem:1073594DTXCID801411313p-NitrophenylsalsolidineN-(4-Nitrophenyl)salsolidineBRN 1505606(S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)isoquinolineISOQUINOLINE, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-1-METHYL-2-(4-NITROPHENYL)-, (S)-(1S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)isoquinolineIsoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-, (S)- (9CI)
Database identifiers
- CAS
65492-87-7- PubChem CID
- 47648
- DTXSID
DTXSID00984093
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 67.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 433
Physicochemical properties
- Boiling point
- 502.1 · 502.1±50.0 °C(Predicted)
- Density
- 1.21 · 1.210±0.06 g/cm3(Predicted)
- pka
- 0.34 · 0.34±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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