3-amino-2,2-dimethylpropanamide

• ChemBase ID: 68726
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: C(=O)(C(CN)(C)C)N
• Canonical SMILES: NCC(C(=O)N)(C)C
• InChI: InChI=1S/C5H12N2O/c1-5(2,3-6)4(7)8/h3,6H2,1-2H3,(H2,7,8)
• InChIKey: HKQZJXVIXAPOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,2-dimethylpropanamide
• IUPAC Traditional name: 3-amino-2,2-dimethylpropanamide
• Synonyms: 3-Amino-2,2-dimethylpropionamide; 3-Amino-2,2-dimethyl-propanamide; 3-Amino-2,2-dimethylpropionamide; 3-Amino-2,2-dimethylpropanamide

Database IDs

• CAS Number: 324763-51-1
• MDL Number: MFCD06797568
• PubChem SID: 162034456
• PubChem CID: 11159315

CALCULATED PROPERTIES

• Acid pKa: 16.818739
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.563242
• LogD (pH = 7.4): -2.3816395
• Log P: -0.61840487
• Molar Refractivity: 31.6005 cm^3
• Polarizability: 12.678941 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 72 - 74°C; 79-82°C
• Hydrophobicity(logP): -0.846

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - A607370

Reagent used in the synthesis of Aliskiren.

REFERENCES

• Maibaum, J., et al.: J. Med. Chem., 50, 4832 (2007)
• Yamaguchi, Y., et al.: Bioorg. Med. Chem. Lett., 19, 4863 (2007)