(1,2,3-13C3)propanediamide

• ChemBase ID: 172502
• Molecular Formular: C3H6N2O2
• Molecular Mass: 105.06990451
• Monoisotopic Mass: 105.05299196
• SMILES: N[13C](=O)[13CH2][13C](=O)N
• Canonical SMILES: N[13C](=O)[13CH2][13C](=O)N
• InChI: InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)/i1+1,2+1,3+1
• InChIKey: WRIRWRKPLXCTFD-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)propanediamide
• IUPAC Traditional name: (1,2,3-^1^3C₃)propanediamide
• Synonyms: Propanediamide-13C3; Malondiamide-13C3; Malonic Acid Diamide-13C3; Malonic Diamide-13C3; Malonodiamide-13C3; NSC 2134-13C3; Malonamide-13C3

Database IDs

• PubChem SID: 164228412
• PubChem CID: 71749879

CALCULATED PROPERTIES

• Acid pKa: 12.8485365
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9450026
• LogD (pH = 7.4): -1.945004
• Log P: -1.9450024
• Molar Refractivity: 22.6322 cm^3
• Polarizability: 8.810432 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M158002

Labelled Malonamide (M158000). Malonamide is used in the synthesis of malonamic acid, malonamate and malonamide derivative of some heterocyclic compounds with antiinflammatory activity.

REFERENCES

• Katagi T., et al.: Chem. Pharm. Bull., 33, 4878 (1985)