1-(2H5)phenyl-1-(pyridin-2-yl)ethan-1-ol

• ChemBase ID: 176646
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1cnc(cc1)C(c1ccccc1)(O)C
• Canonical SMILES: CC(c1ccccn1)(c1ccccc1)O
• InChI: InChI=1S/C13H13NO/c1-13(15,11-7-3-2-4-8-11)12-9-5-6-10-14-12/h2-10,15H,1H3
• InChIKey: JZSWVCNVNOZMFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₅)phenyl-1-(pyridin-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(^2H₅)phenyl-1-(pyridin-2-yl)ethanol
• Synonyms: α-Methyl-α-phenyl-2-pyridinemethanol-d5; α-Methyl-α-pyridylbenzyl Alcohol-d5; NSC 28862-d5; 1-Phenyl-1-(2-pyridyl)ethanol-d5

Database IDs

• CAS Number: 99430-79-2
• PubChem SID: 164232556
• PubChem CID: 71751640

CALCULATED PROPERTIES

• Acid pKa: 12.976902
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2824335
• LogD (pH = 7.4): 2.2999418
• Log P: 2.3001711
• Molar Refractivity: 59.467 cm^3
• Polarizability: 23.358213 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Orange Oil

DETAILS

Toronto Research Chemicals - P336677

Labelled Doxylamine intermediate.

REFERENCES

• Rennison, D., et al.: Bioorg. Med. Chem., 15, 2963 (2007)