5-chloro-6-ethylpyrimidin-4-ol

• ChemBase ID: 287732
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: CCc1ncnc(O)c1Cl
• Canonical SMILES: CCc1ncnc(c1Cl)O
• InChI: InChI=1S/C6H7ClN2O/c1-2-4-5(7)6(10)9-3-8-4/h3H,2H2,1H3,(H,8,9,10)
• InChIKey: WCXWRFSKLBACLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-ethylpyrimidin-4-ol
• IUPAC Traditional name: 5-chloro-6-ethylpyrimidin-4-ol
• Synonyms: 5-Chloro-6-ethylpyrimidin-4-ol

Database IDs

• CAS Number: 130129-58-7
• PubChem SID: 180673263
• PubChem CID: 11030099

CALCULATED PROPERTIES

• Acid pKa: 10.68017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7765709
• LogD (pH = 7.4): 1.7763538
• Log P: 1.7765783
• Molar Refractivity: 39.0399 cm^3
• Polarizability: 14.739646 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%