(1s)-2-Benzoyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile
Basic information
- CAS
10174-83-1- Standard SMILES
COc1cc2c(cc1OC)[C@@H](C#N)N(C(=O)c1ccccc1)CC2- InChIKey
ZSUZEIPCMWBNCP-MRXNPFEDSA-N- Molecular formula
- C19H18N2O3
- Average molar mass
- 322.4 g/mol
- Monoisotopic mass
- 322.13174244
Names & identifiers
- Preferred name
- (1s)-2-Benzoyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile
- IUPAC
- (1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile
- English name
- 2-Benzoyl-1-cyano-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline, 97
- Molecular formula
- C19H18N2O3
- Molecular weight
- 322.36
Names & synonyms
(1s)-2-benzoyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carbonitrileDTXSID509065832-BENZOYL-1-CYANO-6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE, 971-Isoquinolinecarbonitrile, 2-benzoyl-1,2,3,4-tetrahydro-6,7-dimethoxy-
Database identifiers
- CAS
10174-83-1- PubChem CID
- 736117
- DTXSID
DTXSID50906583
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 494
Physicochemical properties
- Melting point
- 214 · 214-217°C
- Boiling point
- 460.98 °C · 460.98°C (rough estimate)
- Density
- 1.2336 · 1.2336 (rough estimate)
- refractive index
- 1.614 · 1.6140 (estimate)
- pka
- -5.02 · -5.02±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…