2-(2H3)methyl(3,3,3-2H3)propanamide

• ChemBase ID: 174197
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: C(=O)(C(C)C)N
• Canonical SMILES: CC(C(=O)N)C
• InChI: InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
• InChIKey: WFKAJVHLWXSISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(3,3,3-^2H₃)propanamide
• IUPAC Traditional name: 2-(^2H₃)methyl(3,3,3-^2H₃)propanamide
• Synonyms: 2-(Methyl-d3)-propanamide-3,3,3-d3; 2-Methyl-d3-propionic-3,3,3-d3-amide

Database IDs

• CAS Number: 1020719-64-5
• PubChem SID: 164230107
• PubChem CID: 45039886

CALCULATED PROPERTIES

• Acid pKa: 16.913713
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.21323359
• LogD (pH = 7.4): 0.2132338
• Log P: 0.2132338
• Molar Refractivity: 23.6673 cm^3
• Polarizability: 9.313932 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 120-125°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M325939

A useful deuterated synthetic intermediate.