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

• ChemBase ID: 287649
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: OCCc1cncnc1
• Canonical SMILES: OCCc1cncnc1
• InChI: InChI=1S/C6H8N2O/c9-2-1-6-3-7-5-8-4-6/h3-5,9H,1-2H2
• InChIKey: DEMNOIPKWUBEAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-5-yl)ethan-1-ol
• IUPAC Traditional name: 2-(pyrimidin-5-yl)ethanol
• Synonyms: 2-(Pyrimidin-5-yl)ethanol; 5-PyriMidineethanol

Database IDs

• CAS Number: 875251-47-1
• PubChem SID: 180673180
• PubChem CID: 22134702

CALCULATED PROPERTIES

• Acid pKa: 15.704337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42898247
• LogD (pH = 7.4): -0.42895347
• Log P: -0.4289531
• Molar Refractivity: 34.2932 cm^3
• Polarizability: 12.774276 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%