5-chloro-4,6-dimethylpyrimidin-2-ol

• ChemBase ID: 53934
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: n1c(c(c(nc1O)C)Cl)C
• Canonical SMILES: Oc1nc(C)c(c(n1)C)Cl
• InChI: InChI=1S/C6H7ClN2O/c1-3-5(7)4(2)9-6(10)8-3/h1-2H3,(H,8,9,10)
• InChIKey: HQNDPBJMXXODGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4,6-dimethylpyrimidin-2-ol
• IUPAC Traditional name: 5-chloro-4,6-dimethylpyrimidin-2-ol
• Synonyms: 5-Chloro-4,6-dimethyl-pyrimidin-2-ol

Database IDs

• MDL Number: MFCD12131131
• PubChem SID: 162058697
• PubChem CID: 20494280

CALCULATED PROPERTIES

• Acid pKa: 13.019594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2917397
• LogD (pH = 7.4): 1.2917401
• Log P: 1.2917411
• Molar Refractivity: 38.637 cm^3
• Polarizability: 14.645969 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%