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

• ChemBase ID: 141739
• Molecular Formular: C21H27NO
• Molecular Mass: 309.44518
• Monoisotopic Mass: 309.20926449
• SMILES: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCC(=O)C(c1ccccc1)(c1ccccc1)CC(N(C)C)C
• InChI: InChI=1S/C21H27NO/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
• InChIKey: USSIQXCVUWKGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)-4,4-diphenyl(1,1,1-^2H₃)heptan-3-one
• IUPAC Traditional name: 6-(dimethylamino)-4,4-diphenyl(1,1,1-^2H₃)heptan-3-one
• Synonyms: DL-6-Dimethylamino-4,4-diphenyl-3-heptanone-1,1,1-d3 solution; DL-Methadone-(heptyl-1,1,1-d3) solution; DL-Methadone-d3 solution; DL-6-二甲氨基-4,4-二苯基-3-庚酮-1,1,1-d3 溶液; DL-美沙酮-(庚基-1,1,1-d3) 溶液; DL-美沙酮-d3 溶液

Database IDs

• CAS Number: 60263-63-0
• EC Number: 200-659-6
• MDL Number: MFCD00673285
• PubChem SID: 162235973
• PubChem CID: 45039700

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

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1992
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• RID/ADR: UN 1992 3/PG 1
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Concentration: 1 mg/mL in methanol; 100 μg/mL in methanol
• Grade: drug standard
• Isotopic Purity: 98 atom % D
• Empirical Formula (Hill Notation): C21D3H24NO