Chlorocodeine
Basic information
- CAS
63690-31-3- Standard SMILES
CN1CC[C@]23c4c5c(Cl)cc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5- InChIKey
YMUDSVAZEVOKAP-GLWLLPOHSA-N- Molecular formula
- C17H18ClNO3
- Average molar mass
- 319.8 g/mol
- Monoisotopic mass
- 319.0975211
Names & identifiers
- Preferred name
- Chlorocodeine
- IUPAC
- (4R,4aR,7S,7aR,12bS)-11-chloro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
- English name
- (5R,6S)-1-Chloro-7,8-didehydro-4,5-epoxy-17-methyl-morphinan-3,6-diol
- Molecular formula
- C17H18ClNO3
- Molecular weight
- 319.78
Names & synonyms
ChlorocodeineCodeine, chloro-63690-31-3DTXSID80213095Morphinan-3,6-alpha-diol, 1-chloro-7,8-didehydro-4,5-alpha-epoxy-17-methyl-RefChem:333788DTXCID80135586SCHEMBL27867623(5R,6s)-1-chloro-7,8-didehydro-4,5-epoxy-17-methyl-morphinan-3,6-diolDB-2998691-Chloro-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-3,6alpha-diol1-Chloro-7,8-didehydro-4,5α-epoxy-17-methylmorphinan-3,6α-diol
Show more names
Morphinan-3,6-diol, 1-chloro-7,8-didehydro-4,5-epoxy-17-methyl-, (5α,6α)- (9CI)
Database identifiers
- CAS
63690-31-3- PubChem CID
- 5745686
- DTXSID
DTXSID80213095- Nikkaji
- J66.311E
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 528
Physicochemical properties
- Boiling point
- 504.746 · 504.746±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.533 · 1.533±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.714 · 7.714±0.40(predicted)
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Related reactions
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Compound notes
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