5-bromopyrimidine-2,4-diol

• ChemBase ID: 85713
• Molecular Formular: C4H3BrN2O2
• Molecular Mass: 190.98282
• Monoisotopic Mass: 189.93778935
• SMILES: n1c(ncc(c1O)Br)O
• Canonical SMILES: Oc1ncc(c(n1)O)Br
• InChI: InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
• InChIKey: LQLQRFGHAALLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrimidine-2,4-diol
• IUPAC Traditional name: 5-bromouracil
• Synonyms: 5-bromopyrimidine-2,4-diol

Database IDs

• CAS Number: 51-20-7
• MDL Number: MFCD00006017
• PubChem SID: 162072829
• PubChem CID: 5802

CALCULATED PROPERTIES

• Acid pKa: 10.7116375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4845984
• LogD (pH = 7.4): 1.4843924
• Log P: 1.484601
• Molar Refractivity: 34.5664 cm^3
• Polarizability: 12.990359 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.143

Product Information

• Purity: 95%