Basic information
- CAS
15351-04-9- Standard SMILES
CCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)CC(C)(C)O- InChIKey
ATQREMXMJIWUIN-UHFFFAOYSA-N- Molecular formula
- C22H28N2O2S
- Average molar mass
- 384.5 g/mol
- Monoisotopic mass
- 384.18714931
Names & identifiers
- Preferred name
- Becanthone
- IUPAC
- 1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one
- English name
- Becanthone
- Molecular formula
- C22H28N2O2S
- Molecular weight
- 384.53
Names & synonyms
BecanthoneBECANTONEBecantone [INN]15351-04-9UNII-A6P8OYN3G5A6P8OYN3G5BECANTHONE [MI]1-((2-(ETHYL(2-HYDROXY-2-METHYLPROPYL)AMINO)ETHYL)AMINO)-4-METHYLTHIOXANTHEN-9-ONE9H-THIOXANTHEN-9-ONE, 1-((2-(ETHYL(2-HYDROXY-2-METHOXYPROPYL)AMINO)ETHYL)AMINO)-4-METHYL-RefChem:1168551-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-oneBecanthone (hydrochloride)
Show more names
1-[[2-[Ethyl(2-hydroxy-2-methylpropyl)amino]ethyl]amino]-4-methyl-9H-thioxanthen-9-one9H-Thioxanthen-9-one, 1-[[2-[ethyl(2-hydroxy-2-methylpropyl)amino]ethyl]amino]-4-methyl-
Becantone; Win 13,8205591-22-01-({2-[Ethyl(2-hydroxy-2-methylpropyl)amino]ethyl}amino)-4-methyl-9H-thioxanthen-9-oneBecantonBecantonaSCHEMBL1641785CHEMBL2110763BDBM66769
Database identifiers
- CAS
15351-04-9、5591-22-0- PubChem CID
- 21793
- DTXSID
DTXSID60934771- ChEMBL
CHEMBL2110763- UNII
- A6P8OYN3G5
- Nikkaji
- J8.559F
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 77.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 513
Physicochemical properties
- Boiling point
- 576.2 · 576.2±50.0 °C(Predicted)
- Density
- 1.208 · 1.208±0.06 g/cm3(Predicted)
- pka
- 14.87 · 14.87±0.29(Predicted)
- FDA UNII
- 6 P8OYN3G5 · A6P8OYN3G5
Chemistry & industry
Applications
UsesAntischistosomal.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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