6-(dimethylamino)-4,4-diphenyl(1,1,1-2H3)heptan-3-one hydrochloride

• ChemBase ID: 172706
• Molecular Formular: C21H28ClNO
• Molecular Mass: 345.90612
• Monoisotopic Mass: 345.1859422
• SMILES: C(C(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1)C.Cl
• Canonical SMILES: CCC(=O)C(c1ccccc1)(c1ccccc1)CC(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
• InChIKey: FJQXCDYVZAHXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)-4,4-diphenyl(1,1,1-^2H₃)heptan-3-one hydrochloride
• IUPAC Traditional name: 6-(dimethylamino)-4,4-diphenyl(1,1,1-^2H₃)heptan-3-one hydrochloride
• Synonyms: 6-(Dimethylamino)-4,4-diphenyl-3-heptanone-d3 Hydrochloride; (+/-)-Methadone-d3 Hydrochloride; AN 148-d3; Adanon-d3; Depridol-d3; Diaminon-d3 Hydrochloride; Methadose-d3; Miadone-d3; Moheptan-d3; rac Methadone-d3 Hydrochloride

Database IDs

• CAS Number: 65566-72-5
• PubChem SID: 164228616
• PubChem CID: 46782128

CALCULATED PROPERTIES

• Acid pKa: 18.780819
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7526444
• LogD (pH = 7.4): 3.2887921
• Log P: 5.0071716
• Molar Refractivity: 97.2689 cm^3
• Polarizability: 38.16956 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 232-2340C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - M225867

Controlled substance (opiate). Used in treatment of opioid dependence.

REFERENCES

• Bishara, R.H., et al.: Anal. Profiles Drug Subs., 3, 365 (1974)
• Senay, E.C., et al.: Int. J. Addict., 20, 803 (1974)
• Inturrisi, C.E., et al.: Clin. Pharmacol. Ther., 41, 392 (1974)
• Sees, K.L., et al.: J. Am. Med. Assoc., 283, 1303 (1974)