ethyl 5-methyl-3-(nitromethyl)hexanoate

• ChemBase ID: 174046
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C(CC(CC(=O)OCC)C[N+](=O)[O-])(C)C
• Canonical SMILES: CCOC(=O)CC(C[N+](=O)[O-])CC(C)C
• InChI: InChI=1S/C10H19NO4/c1-4-15-10(12)6-9(5-8(2)3)7-11(13)14/h8-9H,4-7H2,1-3H3
• InChIKey: LOHHVAYLSGONPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-3-(nitromethyl)hexanoate
• IUPAC Traditional name: ethyl 5-methyl-3-(nitromethyl)hexanoate
• Synonyms: 5-Methyl-3-(nitromethyl)hexanoic Acid Ethyl Ester

Database IDs

• CAS Number: 128013-65-0
• PubChem SID: 164229956
• PubChem CID: 14463328

CALCULATED PROPERTIES

• Acid pKa: 8.304782
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0663438
• LogD (pH = 7.4): 2.0161204
• Log P: 2.067023
• Molar Refractivity: 55.8665 cm^3
• Polarizability: 21.880163 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Colourless Liquid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M324440

Pregabalin intermediate.

REFERENCES

• Decicco, C., et al.: Bioorg. Med. Chem. Lett., 7, 2331 (1997)