N-phenyl(3,3,3-2H3)propanamide

• ChemBase ID: 176630
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1cccc(c1)NC(=O)CC
• Canonical SMILES: CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
• InChIKey: ZTHRQJQJODGZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl(3,3,3-^2H₃)propanamide
• IUPAC Traditional name: N-phenyl(3,3,3-^2H₃)propanamide
• Synonyms: Propionanilide-d3; N-Phenylpropionamide-d3; NSC 58952-d3; R 50977-d3; N-Phenylpropanamide-d3

Database IDs

• CAS Number: 1346598-63-7
• PubChem SID: 164232540
• PubChem CID: 71751636

CALCULATED PROPERTIES

• Acid pKa: 14.217647
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.911492
• LogD (pH = 7.4): 1.911492
• Log P: 1.911492
• Molar Refractivity: 45.5479 cm^3
• Polarizability: 17.050522 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White to Pale Beige Solid
• Melting Point: 104-106°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P336062

Labelled N-Phenylpropanamide (P336060). A degradation product and potential biomarker of smoked Fentanyl (F274990) with toxic and analgesic activity.

REFERENCES

• Garg, A. et al.: J. Pharmac. Biomed. Anal., 53, 325 (2010)
• Nishikawa, R.K. et al.: J. Anal. Toxicol., 33, 418 (2010)