2-[(2-hydroxy-2-phenylethyl)amino]-2-(2H3)methyl(3,3,3-2H3)propan-1-ol

• ChemBase ID: 168940
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(C(CNC(CO)(C)C)O)ccccc1
• Canonical SMILES: OCC(NCC(c1ccccc1)O)(C)C
• InChI: InChI=1S/C12H19NO2/c1-12(2,9-14)13-8-11(15)10-6-4-3-5-7-10/h3-7,11,13-15H,8-9H2,1-2H3
• InChIKey: PVOOBRUZWPQOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxy-2-phenylethyl)amino]-2-(^2H₃)methyl(3,3,3-^2H₃)propan-1-ol
• IUPAC Traditional name: 2-[(2-hydroxy-2-phenylethyl)amino]-2-(^2H₃)methyl(3,3,3-^2H₃)propan-1-ol
• Synonyms: α-[[(2-Hydroxy-1,1-(dimethyl-d6)ethylamino]methyl]benzenemethanol; α-[[(2-Hydroxy-1,1-(dimethyl-d6)ethyl)amino]methyl]benzyl Alcohol; 1-Phenyl-4,4-(dimethyl-d6)-3-azapentane-1,5-diol; Fepradinol-d6

Database IDs

• PubChem SID: 162263072
• PubChem CID: 71316747

CALCULATED PROPERTIES

• Acid pKa: 14.035992
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.183135
• LogD (pH = 7.4): -0.81105804
• Log P: 0.9083094
• Molar Refractivity: 60.6178 cm^3
• Polarizability: 24.138924 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F285602

Labelled Fepradinol (F285600). Anti-inflammatory.

REFERENCES

• Bestit, C., et al.: Curr. Ther. Res., 45, 53 (1989)
• Masso, et al.: J. Pharm. Pharmacol., 45, (959) 1993,