1-(pyrimidin-5-yl)ethan-1-ol

• ChemBase ID: 174318
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: c1(cncnc1)C(O)C
• Canonical SMILES: CC(c1cncnc1)O
• InChI: InChI=1S/C6H8N2O/c1-5(9)6-2-7-4-8-3-6/h2-5,9H,1H3
• InChIKey: LHBKMPNNYVQNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-5-yl)ethan-1-ol
• IUPAC Traditional name: 1-(pyrimidin-5-yl)ethanol
• Synonyms: 1-(Pyrimidin-5-yl)ethan-1-ol; α-Methyl-5-pyrimidinemethanol

Database IDs

• CAS Number: 79691-74-0
• PubChem SID: 164230228
• PubChem CID: 12705199

CALCULATED PROPERTIES

• Acid pKa: 14.253979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.301058
• LogD (pH = 7.4): -0.30103958
• Log P: -0.30103928
• Molar Refractivity: 33.957 cm^3
• Polarizability: 12.8443775 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326560

A pyrimidine derivative used in the preparation of muscarinic agonist for treatment of Alzheimer's disease.

REFERENCES

• Jung, M. H. et al.: Arch. Pharm., 334, 79 (2001)