5-chloro-6-methylpyrimidin-4-ol

• ChemBase ID: 815987
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: c1(c(ncnc1C)O)Cl
• Canonical SMILES: Clc1c(C)ncnc1O
• InChI: InChI=1S/C5H5ClN2O/c1-3-4(6)5(9)8-2-7-3/h2H,1H3,(H,7,8,9)
• InChIKey: YIDUVRHFPFLCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-methylpyrimidin-4-ol
• IUPAC Traditional name: 5-chloro-6-methylpyrimidin-4-ol
• Synonyms: 5-CHLORO-4-HYDROXY-6-METHYLPYRIMIDINE

Database IDs

• CAS Number: 7752-72-9

CALCULATED PROPERTIES

• Acid pKa: 10.699839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0760338
• LogD (pH = 7.4): 1.0758278
• Log P: 1.0760425
• Molar Refractivity: 34.413 cm^3
• Polarizability: 12.920904 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%