N-(2H5)phenylethan(2H)amide

• ChemBase ID: 158955
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c1(ccccc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccccc1
• InChI: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
• InChIKey: FZERHIULMFGESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^2H₅)phenylethan(^2H)amide
• IUPAC Traditional name: N-(^2H₅)phenylethan(^2H)amide
• Synonyms: N-(Phenyl-d6)-acetamide; Acetamidobenzene-d6; Acetanil-d6; Acetoanilide-d6; NSC 203231-d6; NSC 7636-d6; Phenalgene-d6; Acetanilide-d6

Database IDs

• CAS Number: 141801-46-9
• PubChem SID: 162253090
• PubChem CID: 46779905

CALCULATED PROPERTIES

• Acid pKa: 14.3760395
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2109562
• LogD (pH = 7.4): 1.2109561
• Log P: 1.2109562
• Molar Refractivity: 40.921 cm^3
• Polarizability: 15.232838 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 112-115°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A161352

N-D readily exchanges in protic solvents.

REFERENCES

• Dong, X., et al.: Bioorg. Med. Chem., 16, 8151 (2008)
• Kotecha, J., et al.: Int. J. Pharm., 360, 96 (2008)
• Takenaka, S., et al.: J. Biosci. Bioeng., 107, 27 (2008)