1-[4-hydroxy(1,2,3,4,6-13C5)phenyl]nonan-1-one; acetylene

• ChemBase ID: 171004
• Molecular Formular: C17H24O2
• Molecular Mass: 265.33453419
• Monoisotopic Mass: 265.1944042
• SMILES: [13c]1([13cH][13cH][13c]([13cH]c1)C(=O)CCCCCCCC)O.C#C
• Canonical SMILES: CCCCCCCCC(=O)[13c]1[13cH][13cH][13c](c[13cH]1)O.C#C
• InChI: InChI=1S/C15H22O2.C2H2/c1-2-3-4-5-6-7-8-15(17)13-9-11-14(16)12-10-13;1-2/h9-12,16H,2-8H2,1H3;1-2H/i9+1,10+1,11+1,13+1,14+1
• InChIKey: NIPCPQYLZPFTRS-UWKCQRCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy(1,2,3,4,6-^1^3C₅)phenyl]nonan-1-one; acetylene
• IUPAC Traditional name: 1-[4-hydroxy(1,2,3,4,6-^1^3C₅)phenyl]nonan-1-one; dicarbon
• Synonyms: 1-(4-Hydroxyphenyl)-1-nonanone-13C6; Pelargonyl-4-phenol-13C6; 4'-Hydroxynonanophenone-13C6

Database IDs

• PubChem SID: 164226914
• PubChem CID: 71749218

CALCULATED PROPERTIES

• Acid pKa: 7.7773824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.593004
• LogD (pH = 7.4): 4.444379
• Log P: 4.595276
• Molar Refractivity: 70.6746 cm^3
• Polarizability: 27.566236 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - H948792

Used in the synthesis and biochemical evaluation of a series of methanesulfonate derivatives.

REFERENCES

• Poirier, D., et al.: Curr. Med. Chem., 10, 453 (2003)
• Lota, R., et al.: Lett. Drug Des. Discov., 4, 180 (2003)