5-bromo-6-methylpyrimidine-2,4-diol

• ChemBase ID: 67930
• Molecular Formular: C5H5BrN2O2
• Molecular Mass: 205.0094
• Monoisotopic Mass: 203.95343941
• SMILES: c1(nc(c(c(n1)C)Br)O)O
• Canonical SMILES: Oc1nc(C)c(c(n1)O)Br
• InChI: InChI=1S/C5H5BrN2O2/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10)
• InChIKey: HEAXNUZNYDEXFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methylpyrimidine-2,4-diol
• IUPAC Traditional name: 5-bromo-6-methylpyrimidine-2,4-diol
• Synonyms: 5-Bromo-6-methylpyrimidine-2,4-diol

Database IDs

• CAS Number: 15018-56-1
• PubChem SID: 162033665
• PubChem CID: 84757

CALCULATED PROPERTIES

• Acid pKa: 11.622349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6159707
• LogD (pH = 7.4): 1.6159455
• Log P: 1.6159712
• Molar Refractivity: 39.1579 cm^3
• Polarizability: 14.691989 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%