Basic information
- CAS
3022-61-5- Standard SMILES
CC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21- InChIKey
JLVFGQSHNYEUIN-UHFFFAOYSA-N- Molecular formula
- C16H12O4
- Average molar mass
- 268.26 g/mol
- Monoisotopic mass
- 268.07355886
Names & identifiers
- Preferred name
- 10-Acetyl dithranol
- IUPAC
- 10-acetyl-1,8-dihydroxy-10H-anthracen-9-one
- English name
- 10-acetyl dithranol
- Molecular formula
- C16H12O4
- Molecular weight
- 268.26
Names & synonyms
10-Acetyl dithranol3022-61-59(10H)-Anthracenone, 10-acetyl-1,8-dihydroxy-2END7B3SG9DTXSID30184322RefChem:907890DTXCID40106813CCRIS 2039CHEMBL3393321,8-Dihydroxy-10-acetylanthrone10-Acetyl-1,8-dihydroxy-10H-anthracen-9-one10-acetyl-1,8-dihydroxyanthracen-9(10H)-one
Show more names
SCHEMBL10630399JLVFGQSHNYEUIN-UHFFFAOYSA-N1,8-dihydroxy-10-acetyl anthroneBDBM50060870PD16136610-Acetyl-1,8-dihydroxy-9(10H)-anthracenone
Database identifiers
- CAS
3022-61-5- PubChem CID
- 3080591
- DTXSID
DTXSID30184322- ChEMBL
CHEMBL339332- UNII
- 2END7B3SG9
- Nikkaji
- J431.250C
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 389
Physicochemical properties
- Melting point
- 146 °C · 146 °C
- Boiling point
- 474.6 · 474.6±45.0 °C(Predicted)
- Density
- 1.406 · 1.406±0.06 g/cm3(Predicted)
- pka
- 6.93 · 6.93±0.40(Predicted)
Chemistry & industry
Suppliers1 total
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Related reactions
3 records
Compound notes
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