5-ethylpyrimidin-2-ol hydrochloride

• ChemBase ID: 71647
• Molecular Formular: C6H9ClN2O
• Molecular Mass: 160.60146
• Monoisotopic Mass: 160.0403406
• SMILES: c1c(cnc(n1)O)CC.Cl
• Canonical SMILES: CCc1cnc(nc1)O.Cl
• InChI: InChI=1S/C6H8N2O.ClH/c1-2-5-3-7-6(9)8-4-5;/h3-4H,2H2,1H3,(H,7,8,9);1H
• InChIKey: WIPOCQXMAZCVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylpyrimidin-2-ol hydrochloride
• IUPAC Traditional name: 5-ethylpyrimidin-2-ol hydrochloride
• Synonyms: 5-Ethylpyrimidin-2-ol hydrochloride

Database IDs

• PubChem SID: 162103653
• PubChem CID: 71299896

CALCULATED PROPERTIES

• Acid pKa: 13.997722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3829461
• LogD (pH = 7.4): 1.3829461
• Log P: 1.3829463
• Molar Refractivity: 34.2914 cm^3
• Polarizability: 12.768215 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT