4-nitro-2,6-bis(propan-2-yl)phenol

• ChemBase ID: 175415
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(c(cc(cc1C(C)C)[N+](=O)[O-])C(C)C)O
• Canonical SMILES: CC(c1cc(cc(c1O)C(C)C)[N+](=O)[O-])C
• InChI: InChI=1S/C12H17NO3/c1-7(2)10-5-9(13(15)16)6-11(8(3)4)12(10)14/h5-8,14H,1-4H3
• InChIKey: BDOVQBSHXBPOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2,6-bis(propan-2-yl)phenol
• IUPAC Traditional name: 2,6-diisopropyl-4-nitrophenol
• Synonyms: 4-Nitro-2,6-diisopropylphenol; 2,6-Bis(1-methylethyl)-4-nitro-phenol; 2,6-Diisopropyl-4-nitrophenol; 4-Nitro Propofol

Database IDs

• CAS Number: 1576-14-3
• PubChem SID: 164231325
• PubChem CID: 10680603

CALCULATED PROPERTIES

• Acid pKa: 8.049308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.098467
• LogD (pH = 7.4): 4.0124784
• Log P: 4.099683
• Molar Refractivity: 63.7452 cm^3
• Polarizability: 23.691587 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - N519800

Intermediate in the preparation of Propofol metabolites.

REFERENCES

• Helfenbein, J., et al.: J. Med. Chem., 45, 5806 (2002)