Basic information
- CAS
135161-97-6- Standard SMILES
CCCCc1cc(O)cc2c1C(=O)c1c(O)cc(O)cc1C2=O- InChIKey
PPZYTBDLRLLDOP-UHFFFAOYSA-N- Molecular formula
- C18H16O5
- Average molar mass
- 312.3 g/mol
- Monoisotopic mass
- 312.09977361
Overview
R1128B is a trihydroxyanthraquinone.
Names & identifiers
- Preferred name
- 1-Butyl-3,6,8-trihydroxy-9,10-anthracenedione
- IUPAC
- 1-butyl-3,6,8-trihydroxyanthracene-9,10-dione
- English name
- 1,3,6-trihydroxy-8-n-butylanthraquinone
- Molecular formula
- C18H16O5
- Molecular weight
- 312.32
Names & synonyms
1,3,6-trihydroxy-8-n-butylanthraquinone135161-97-61-butyl-3,6,8-trihydroxyanthracene-9,10-dione1-Butyl-3,6,8-trihydroxy-9,10-anthracenedioneR-1128BDTXSID001592699,10-Anthracenedione, 1-butyl-3,6,8-trihydroxy-RefChem:72399DTXCID5081760R1128BAntibiotic WS 1128BR 1128B
Show more names
R1128 BSCHEMBL3278923CHEBI:82002C18841Q27155682
Database identifiers
- CAS
135161-97-6- PubChem CID
- 197301
- DTXSID
DTXSID00159269- ChEBI
CHEBI:82002- Nikkaji
- J557.371H
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 476
Physicochemical properties
- Boiling point
- 589.6 · 589.6±39.0 °C(Predicted)
- Density
- 1.418 · 1.418±0.06 g/cm3(Predicted)
- pka
- 6.4 · 6.40±0.20(Predicted)
Chemistry & industry
Suppliers1 total
济南思考化学有限公司0531-0000 · [email protected]
Additional notes
DefinitionChEBI: R1128B is a trihydroxyanthraquinone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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