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5653-80-5(freebase) molecular structure
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(6S)-6-(dimethylamino)-4,4-diphenylheptan-3-one hydrochloride

ChemBase ID: 131540
Molecular Formular: C21H28ClNO
Molecular Mass: 345.90612
Monoisotopic Mass: 345.1859422
SMILES and InChIs

SMILES:
CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1.Cl
Canonical SMILES:
CCC(=O)C(c1ccccc1)(c1ccccc1)C[C@@H](N(C)C)C.Cl
InChI:
InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H/t17-;/m0./s1
InChIKey:
FJQXCDYVZAHXNS-LMOVPXPDSA-N

Cite this record

CBID:131540 http://www.chembase.cn/molecule-131540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6S)-6-(dimethylamino)-4,4-diphenylheptan-3-one hydrochloride
IUPAC Traditional name
(+/-)-methadone hydrochloride
Synonyms
S(+)-Methadone hydrochloride
(6R)-6-(Dimethylamino)-4,4-diphenyl-3-heptanone Hydrochloride
L-6-(Dimethylamino)-4,4-diphenyl-3-heptanone Hydrochloride
(-)-Methadone Hydrochloride
Levomethadone Hydrochloride
Levothyl Hydrochloride
Polamivet Hydrochloride
(R)-Methadone Hydrochloride
(6S)-6-(Dimethylamino)-4,4-diphenyl-3-heptanone Hydrochloride
Dextromethadone Hydrochloride
D-6-(Dimethylamino)-4,4-diphenyl-3-heptanone Hydrochloride
(+)-Methadone Hydrochloride
(S)-Methadone Hydrochloride
CAS Number
5653-80-5(freebase)
5967-73-7
15284-15-8
MDL Number
MFCD00151717
PubChem SID
162225818
PubChem CID
20055402

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20055402 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.780819  H Acceptors
H Donor LogD (pH = 5.5) 1.7526444 
LogD (pH = 7.4) 3.2887921  Log P 5.0071716 
Molar Refractivity 97.2689 cm3 Polarizability 38.16956 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
H2O: soluble expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
N/AOff-White to Pale Beige Solid expand Show data source
white expand Show data source
White Solid expand Show data source
Melting Point
220-227°C expand Show data source
239-242°C (dec.) expand Show data source
Storage Condition
Controlled Substance, -20°C Freezer expand Show data source
RTECS
MJ6000000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36/37/38-42/43 expand Show data source
Safety Statements
22-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H317-H319-H334-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Drug Control
USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - M150 external link
Other Notes
Enantiomer of methadone that is either inactive or a weak agonist at opioid receptors; NMDA antagonist that blocks the development of morphine tolerance.
Toronto Research Chemicals - M225880 external link
A component of pharmaceuticals used in the treatment of opioid dependence.
Toronto Research Chemicals - M225885 external link
A component of pharmaceuticals used in the treatment of opioid dependence.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Shiran, M., et al.: Brit. J. Clin. Pharmacol., 67, 29 (2008)
  • • Esteban, J., et al.: Drug Metab. Lett., 2, 269 (2008)
  • • Tolson, A., et al.: Drug Metab. Disposition, 37, 1887 (2008)
  • • Deeb, T., et al.: Mol. Pharmacol., 75, 908 (2008)
  • • Shiran, M., et al.: Brit. J. Clin. Pharmacol., 67, 29 (2008)
  • • Esteban, J., et al.: Drug Metab. Lett., 2, 269 (2008)
  • • Tolson, A., et al.: Drug Metab. Disposition, 37, 1887 (2008)
  • • Deeb, T., et al.: Mol. Pharmacol., 75, 908 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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