1-phenyl(2H5)propan-2-one

• ChemBase ID: 176506
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: c1cccc(c1)CC(=O)C
• Canonical SMILES: CC(=O)Cc1ccccc1
• InChI: InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: QCCDLTOVEPVEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl(^2H₅)propan-2-one
• IUPAC Traditional name: 1-phenyl(^2H₅)propan-2-one
• Synonyms: 3-Phenyl-2-propanone-1,1,1,3,3-d5; 1-Phenyl-2-propanone-d5; 3-Phenyl-2-propanone-d5; Benzyl Methyl Ketone-d5; Methyl Benzyl Ketone-d5; NSC 9827-d5; Phenyl-2-propanone-d5; Phenylmethyl Methyl Ketone-d5; α-Phenylacetone-d5; Phenylacetone-d5

Database IDs

• CAS Number: 947-14-8
• PubChem SID: 164232416
• PubChem CID: 12200309

CALCULATED PROPERTIES

• Acid pKa: 15.918528
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9406196
• LogD (pH = 7.4): 1.9406196
• Log P: 1.9406196
• Molar Refractivity: 40.9167 cm^3
• Polarizability: 15.940414 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P319202

A labelled metabolite of Lisdexamfetamine dimesylate.

REFERENCES

• Cody, J., et al.: J. Anal. Toxicol., 27, 485 (2003)
• Biederman, J., et al.: Lancet, 366, 237 (2003)
• Krishnan, S., et al.: J. Clin. Pharmacol., 48, 293 (2003)