Basic information
- CAS
104716-88-3- Standard SMILES
COc1cc(CC2NCCc3c2cc(O)c(O)c3F)cc(OC)c1OC- InChIKey
FFQYJAQAGWYVQS-UHFFFAOYSA-N- Molecular formula
- C19H22FNO5
- Average molar mass
- 363.4 g/mol
- Monoisotopic mass
- 363.14820096
Overview
RN & structure given in first source
Names & identifiers
- Preferred name
- 5-Fluorotrimetoquinol
- IUPAC
- 5-fluoro-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
- English name
- 5-fluorotrimetoquinol
- Molecular formula
- C19H22FNO5
- Molecular weight
- 363.38
Names & synonyms
5-Fluorotrimetoquinol5-Fluorotretoquinol104716-88-3RefChem:102667TMQ, 5-Fluoro5-fluoro-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol5-Fluoro-1,2,3,4-tetrahydro-1-((3,4,5-trimethoxyphenyl)methyl)-6,7-isoquinolinediolCHEMBL3707445BDBM82481DTXSID10909151PDSP1_000602PDSP2_000599
Show more names
6,7-Isoquinolinediol, 5-fluoro-1,2,3,4-tetrahydro-1-[(3,4,5-trimethoxyphenyl)methyl]-
CAS_128657NSC_1286576,7-Isoquinolinediol, 5-fluoro-1,2,3,4-tetrahydro-1-((3,4,5-trimethoxyphenyl)methyl)-
Database identifiers
- CAS
104716-88-3- PubChem CID
- 128657
- DTXSID
DTXSID10909151- ChEMBL
CHEMBL3707445- Nikkaji
- J3.060.001K
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 80.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 442
Physicochemical properties
- Boiling point
- 517.9 · 517.9±50.0 °C(Predicted)
- Density
- 1.28 · 1.280±0.06 g/cm3(Predicted)
- pka
- 7.85 · 7.85±0.40(Predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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