5-bromopyrimidine-4,6-diol

• ChemBase ID: 66849
• Molecular Formular: C4H3BrN2O2
• Molecular Mass: 190.98282
• Monoisotopic Mass: 189.93778935
• SMILES: c1nc(c(c(n1)O)Br)O
• Canonical SMILES: Oc1ncnc(c1Br)O
• InChI: InChI=1S/C4H3BrN2O2/c5-2-3(8)6-1-7-4(2)9/h1H,(H2,6,7,8,9)
• InChIKey: XVXHFPZMRQXGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrimidine-4,6-diol
• IUPAC Traditional name: 5-bromopyrimidine-4,6-diol
• Synonyms: 5-Bromo-4,6-dihydroxypyrimidine

Database IDs

• CAS Number: 15726-38-2
• MDL Number: MFCD00047380
• PubChem SID: 162032585
• PubChem CID: 5098514

CALCULATED PROPERTIES

• Acid pKa: 10.238759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4002646
• LogD (pH = 7.4): 1.3996532
• Log P: 1.4002725
• Molar Refractivity: 34.9339 cm^3
• Polarizability: 12.991681 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%