N-(2-oxononan-3-yl)acetamide

• ChemBase ID: 158935
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: CCCCCCC(C(=O)C)NC(=O)C
• Canonical SMILES: CCCCCCC(C(=O)C)NC(=O)C
• InChI: InChI=1S/C11H21NO2/c1-4-5-6-7-8-11(9(2)13)12-10(3)14/h11H,4-8H2,1-3H3,(H,12,14)
• InChIKey: QBKBMQOMSIXZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxononan-3-yl)acetamide
• IUPAC Traditional name: N-(2-oxononan-3-yl)acetamide
• Synonyms: N-(1-Acetylheptyl)acetamide; 3-Acetamidononan-2-one; NSC 272452; rac 3-Acetamidononan-2-one

Database IDs

• CAS Number: 51714-09-1
• PubChem SID: 162253070
• PubChem CID: 321465

CALCULATED PROPERTIES

• Acid pKa: 13.747547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8705577
• LogD (pH = 7.4): 1.8705577
• Log P: 1.8705579
• Molar Refractivity: 56.4202 cm^3
• Polarizability: 22.2714 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethyl Acetate
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 45-47°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A158485

Intermediate in the production of adenosine deaminase inhibitors

REFERENCES

• Schaeffer, H., et al.: J. Med. Chem., 17, 6 (1974)