Basic information
- CAS
63868-36-0- Standard SMILES
CN1CC[C@]23c4c5c(Br)cc(O)c4O[C@H]2C(=O)C=C[C@H]3[C@H]1C5- InChIKey
VZHSBJMGYUSHHY-ZCFJKREUSA-N- Molecular formula
- C17H16BrNO3
- Average molar mass
- 362.2 g/mol
- Monoisotopic mass
- 361.03136
Names & identifiers
- Preferred name
- 1-Bromo-3-hydroxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-one
- IUPAC
- (4R,4aR,7aR,12bS)-11-bromo-9-hydroxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
- English name
- 1-Bromo-7,8-didehydro-4,5α-epoxy-3-hydroxy-17-methylmorphinan-6-one
- Molecular formula
- C17H16BrNO3
- Molecular weight
- 362.22
Names & synonyms
63868-36-0DTXSID009805751-Bromo-3-hydroxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-oneRefChem:1055042DTXCID401407849BromocodeinoneCodeinone, bromo-Morphinan-6-one, 1-bromo-7,8-didehydro-4,5-alpha-epoxy-3-hydroxy-17-methyl-1-Bromo-3-hydroxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6-one1-Bromo-7,8-didehydro-4,5α-epoxy-3-hydroxy-17-methylmorphinan-6-oneMorphinan-6-one, 1-bromo-7,8-didehydro-4,5-epoxy-3-hydroxy-17-methyl-, (5α)- (9CI)
Database identifiers
- CAS
63868-36-0- PubChem CID
- 5745809
- DTXSID
DTXSID00980575- Nikkaji
- J72.598F
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 566
Physicochemical properties
- Boiling point
- 519.639 · 519.639±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.73 · 1.730±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.473 · 7.473±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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