2-phenyl(1,1,3,3-2H4)propane-1,3-diol

• ChemBase ID: 176633
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: c1ccccc1C(CO)CO
• Canonical SMILES: OCC(c1ccccc1)CO
• InChI: InChI=1S/C9H12O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
• InChIKey: BPBDZXFJDMJLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl(1,1,3,3-^2H₄)propane-1,3-diol
• IUPAC Traditional name: 2-phenyl(1,1,3,3-^2H₄)propane-1,3-diol
• Synonyms: 2-Phenyl-1,3-propane-1,1,3,3-d4-diol; NSC 78023-d4; 2-Phenyl-1,3-propanediol-d4

Database IDs

• CAS Number: 98704-00-8
• PubChem SID: 164232543
• PubChem CID: 12335567

CALCULATED PROPERTIES

• Acid pKa: 15.01059
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4644082
• LogD (pH = 7.4): 0.4644082
• Log P: 0.4644082
• Molar Refractivity: 43.9304 cm^3
• Polarizability: 17.009796 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - P336092

Labelled Felbamate derived compounds. A labelled substrate for eukaryotic lipase enzymes.

REFERENCES

• Borreguero, I., et al.: J. Mol. Catal. Enzym., 11, 1013 (2001)
• Lee, M., et al.: Bioorg. Med. Chem., 10, 913 (2001)
• Mitsui R., et al.: Biosci. Biotech. Biochem., 71, 1858 (2001)