9-Hydroxy-1,2,10-trimethoxy-7H-dibenzo(de,g)quinolin-7-one
Basic information
- CAS
5140-35-2- Standard SMILES
COc1cc2c(cc1O)C(=O)c1nccc3cc(OC)c(OC)c-2c13- InChIKey
VITQCDLNBVTCJS-UHFFFAOYSA-N- Molecular formula
- C19H15NO5
- Average molar mass
- 337.3 g/mol
- Monoisotopic mass
- 337.09502258
Overview
Atheroline is an oxoaporphine alkaloid.
Names & identifiers
- Preferred name
- 9-Hydroxy-1,2,10-trimethoxy-7H-dibenzo(de,g)quinolin-7-one
- IUPAC
- 5-hydroxy-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
- English name
- 9-Hydroxy-1,2,10-trimethoxy-7H-dibenzo[de,g]quinolin-7-one
- Molecular formula
- C19H15NO5
- Molecular weight
- 337.33
Names & synonyms
Atheroline5140-35-29-Hydroxy-1,2,10-trimethoxy-7H-dibenzo[de,g]quinolin-7-one5-hydroxy-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one9-Hydroxy-1,2,10-trimethoxy-7H-dibenzo(de,g)quinolin-7-one5-hydroxy-4,15,16-trimethoxy-10-azatetracyclo(7.7.1.02,7.013,17)heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-oneRefChem:914743AtherilineBRN 16280534,5,6,6a-Tetradehydro-9-hydroxy-1,2,10-trimethoxynoraporphin-7-one7H-Dibenzo(de,g)quinolin-7-one, 9-hydroxy-1,2,10-trimethoxy-NORAPORPHIN-7-ONE, 4,5,6,6a-TETRADEHYDRO-9-HYDROXY-1,2,10-TRIMETHOXY-
Show more names
7H-Dibenzo[de,g]quinolin-7-one, 9-hydroxy-1,2,10-trimethoxy-5-21-13-00666 (Beilstein Handbook Reference)CHEBI:2906orb1698294DTXSID70965718VITQCDLNBVTCJS-UHFFFAOYSA-NAKOS040750620C09343
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 77.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 514
Physicochemical properties
- Melting point
- 255 °C · 255°C (rough estimate)
- Boiling point
- 473.65 °C · 473.65°C (rough estimate)
- Density
- 1.346 · 1.3460 (rough estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- pka
- 7.8 · 7.80±0.20(Predicted)
- Toxicity
- 50 orl-mus: · LD50 orl-mus: 450 mg/kg APFRAD 38,537,80
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 orl-mus: 450 mg/kg APFRAD 38,537,80
Chemistry & industry
Additional notes
DefinitionChEBI: Atheroline is an oxoaporphine alkaloid.
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Compound notes
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