2-aminopropanediamide

• ChemBase ID: 70113
• Molecular Formular: C3H7N3O2
• Molecular Mass: 117.10658
• Monoisotopic Mass: 117.05382648
• SMILES: C(=O)(C(C(=O)N)N)N
• Canonical SMILES: NC(C(=O)N)C(=O)N
• InChI: InChI=1S/C3H7N3O2/c4-1(2(5)7)3(6)8/h1H,4H2,(H2,5,7)(H2,6,8)
• InChIKey: GFQBSQXXHYLABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopropanediamide
• IUPAC Traditional name: 2-aminopropanediamide
• Synonyms: 2-Amino-propanediamide; 2-Amino-malonamide; NSC 75208; Aminomalonamide; 2-aminomalonamide

Database IDs

• CAS Number: 62009-47-6
• MDL Number: MFCD00015932
• PubChem SID: 162035838
• PubChem CID: 96457

CALCULATED PROPERTIES

• Acid pKa: 14.680026
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.800701
• LogD (pH = 7.4): -2.8180325
• Log P: -2.7670426
• Molar Refractivity: 25.6279 cm^3
• Polarizability: 10.332195 Å^3
• Polar Surface Area: 112.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethylformamide; DMSO; Water
• Apperance: Beige Solid
• Melting Point: 171 - 173°C; 180-185°C
• Hydrophobicity(logP): -3.299

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - A611795

Reagent used in the synthesis of Imidazole derivatives.

REFERENCES

• Prasad, J., et al.: Bioorg. Med. Chem., 6, 1707 (1998)