Basic information
- CAS
466-40-0- Standard SMILES
CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C- InChIKey
IFKPLJWIEQBPGG-UHFFFAOYSA-N- Molecular formula
- C21H27NO
- Average molar mass
- 309.4 g/mol
- Monoisotopic mass
- 309.20926449
Overview
Isomethadone is a diarylmethane.
Names & identifiers
- Preferred name
- Isomethadone
- IUPAC
- 6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one
- English name
- Isomethadone
- Molecular formula
- C21H27NO
- Molecular weight
- 309.45
Names & synonyms
IsomethadoneIsomethadone IIIsoamidoneIsadanoneIsometadonaIsometadoneWin 1783466-40-0IsomethadonumWin-17836-Dimethylamino-5-methyl-4,4-diphenyl-3-hexanone12L95QD6KV
Show more names
Dea no. 9226Isometadona [inn-spanish]IFKPLJWIEQBPGG-UHFFFAOYSA-N6-Dimethylamino-4,4-diphenyl-5-methyl-3-hexanone
IDS-NI-001DTXSID40861955Isomethadone dl-6-(Dimethylamino)-5-methyl-4,4-diphenyl-3-hexanoneRefChem:791908DTXCID00810803Isoamidone IIdl-Isomethadone
Database identifiers
- CAS
466-40-0- PubChem CID
- 10072
- DTXSID
DTXSID40861955- ChEMBL
CHEMBL2107418- ChEBI
CHEBI:135321- UNII
- 12L95QD6KV
- Nikkaji
- J238.967C、J5.897A
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 346
Experimental & physicochemical properties
Drugs
DEA NFLIS-Drug Category -> Narcotic Analgesics
DEA Schedule II Controlled Substance -> Opiates
Physicochemical properties
- Melting point
- 25 °C · 25°C
- Boiling point
- 449.71 °C · 449.71°C (rough estimate)
- Density
- 1.035 · 1.0350 (rough estimate)
- refractive index
- 1.5614 · 1.5614 (estimate)
- pka
- 8.99 · 8.99±0.28(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 12 L95QD6KV · 12L95QD6KV
- DEA Controlled Substances
- 9226 CSA · CSCN: 9226CSA SCH: Schedule IINARC: Yes
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationDEA schedule II controlled substance
Safety data
- DEA Controlled Substances
- CSCN: 9226CSA SCH: Schedule IINARC: Yes
Chemistry & industry
Additional notes
DefinitionChEBI: Isomethadone is a diarylmethane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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