Basic information
- CAS
20874-24-2- Standard SMILES
CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1.Cl- InChIKey
QGUPBYVADAJUNT-UHFFFAOYSA-N- Molecular formula
- C23H30ClNO2
- Average molar mass
- 387.9 g/mol
- Monoisotopic mass
- 387.1965069
Names & identifiers
- Preferred name
- 3-Heptanone, 6-(4-morpholinyl)-4,4-diphenyl-, hydrochloride (1:1)
- IUPAC
- 6-morpholin-4-yl-4,4-diphenylheptan-3-one;hydrochloride
- English name
- phenadoxone hydrochloride
- Molecular formula
- C23H29NO2.ClH
- Molecular weight
- 387.948
Names & synonyms
Phenadoxone hydrochlorideHeptalginSupralginHepaginHeptazone hydrochlorideMorphodone hydrochlorideHeptalin545-91-5JPI3X77W99HOECHST-106003-Heptanone, 6-morpholino-4,4-diphenyl-, hydrochloride3-Heptanone, 6-(4-morpholinyl)-4,4-diphenyl-, hydrochloride
Show more names
Hoechst 10600QGUPBYVADAJUNT-UHFFFAOYSA-N6-morpholino-4,4-diphenyl-heptan-3-one hydrochloride
CB-113-HEPTANONE, 6-(4-MORPHOLINYL)-4,4-DIPHENYL-, HYDROCHLORIDE (1:1)RefChem:1067885208-895-1CB 11SX58ZM5M5JPhenadoxone hydrochloride, (-)-UNII-SX58ZM5M5J
Database identifiers
- CAS
20874-24-2、545-91-5- PubChem CID
- 11019
- DTXSID
DTXSID00969688- UNII
- JPI3X77W99、SPU2L6B8L8、SX58ZM5M5J
- EC Number
- 208-895-1
Properties
Computed structural properties
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 413
Physicochemical properties
- Melting point
- 224 · 224-225° (some decompn)
- pka
- pKa (25°): 6.7 in 40% alcohol
- FDA UNII
- 3 X77W99 · JPI3X77W99
- Toxicity
- 50 i.v · LD50 i.v. in mice: 47.5 mg/kg (Winter, Flataker)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 i.v. in mice: 47.5 mg/kg (Winter, Flataker)
Chemistry & industry
Applications
UsesA synthetic opioid analgesic. Controlled Substance.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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