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

• ChemBase ID: 241259
• Molecular Formular: C6H7BrN2O
• Molecular Mass: 203.03658
• Monoisotopic Mass: 201.97417485
• SMILES: c1(nc(c(c(n1)C)Br)C)O
• Canonical SMILES: Oc1nc(C)c(c(n1)C)Br
• InChI: InChI=1S/C6H7BrN2O/c1-3-5(7)4(2)9-6(10)8-3/h1-2H3,(H,8,9,10)
• InChIKey: YIOKKPFNMLYMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4,6-dimethylpyrimidin-2-ol
• IUPAC Traditional name: 5-bromo-4,6-dimethylpyrimidin-2-ol
• Synonyms: 5-bromo-4,6-dimethylpyrimidin-2-ol

Database IDs

• MDL Number: MFCD08690711
• PubChem SID: 164297169
• PubChem CID: 608811

CALCULATED PROPERTIES

• Acid pKa: 12.985014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4564474
• LogD (pH = 7.4): 1.456448
• Log P: 1.4564492
• Molar Refractivity: 41.455 cm^3
• Polarizability: 15.677924 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 2.218

Product Information

• Purity: 95%