Tretoquinol, (A+-)-
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Basic information
- CAS
21650-42-0- Standard SMILES
COc1cc(CC2NCCc3cc(O)c(O)cc32)cc(OC)c1OC- InChIKey
RGVPOXRFEPSFGH-UHFFFAOYSA-N- Molecular formula
- C19H23NO5
- Average molar mass
- 345.4 g/mol
- Monoisotopic mass
- 345.15762283
Names & identifiers
- Preferred name
- Tretoquinol, (A+-)-
- IUPAC
- 1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
- English name
- racemic-Trimetoquinol
- Molecular formula
- C19H23NO5
- Molecular weight
- 345.39
Names & synonyms
V1NS79K43I6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-((3,4,5-trimethoxyphenyl)methyl)-Tretoquinol, (A+-)-RefChem:1100297Racemic-trimetoquinolDL-TrimetoquinolTretoquinol [MI](+/-)-TrimetoquinolTretoquinol, (+/-)-21650-42-0UNII-V1NS79K43ICHEMBL299175
Show more names
trimetoquinol(+-)-Trimetoquinol1-(3,4,5-Trimethoxybenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline1-(3,4,5-Trimethoxybenzyl)-6,7-dihydroxyl-1,2,3,4-tetrahydroisoquinoline1-(3',4',5'-Trimethoxybenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline(+-)-6,7-Dihydroxy-1-(3',4',5'-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinoline6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(3,4,5-trimethoxybenzyl)-, (+-)- (8CI)6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(3,4,5-trimethoxyphenyl)methyl]- (9CI)
1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol(+/-)-6,7-Dihydroxy-1-(3',4',5'-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinoline6,7-Isoquinolinediol,1,2,3,4-tetrahydro-1-[(3,4,5-trimethoxyphenyl)methyl]-, (1S)-TMQ, Racemic30418-38-3 (free base)(+/-)-tretoquinolSCHEMBL249002
Database identifiers
- CAS
21650-42-0- PubChem CID
- 5581
- DTXSID
DTXSID80860225- ChEMBL
CHEMBL299175- UNII
- V1NS79K43I
- Nikkaji
- J9.922H
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 80.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 409
Physicochemical properties
- Melting point
- 125 · 125-129 °C(Solv: methanol (67-56-1); ethyl ether (60-29-7))
- Boiling point
- 533.3 · 533.3±50.0 °C(Predicted)
- Density
- 1.235 · 1.235±0.06 g/cm3(Predicted)
- pka
- 9.7 · 9.70±0.40(Predicted)
- FDA UNII
- 1 NS79K43I · V1NS79K43I
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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