5-bromopyrimidin-4-ol

• ChemBase ID: 63372
• Molecular Formular: C4H3BrN2O
• Molecular Mass: 174.98342
• Monoisotopic Mass: 173.94287473
• SMILES: c1(c(ncnc1)O)Br
• Canonical SMILES: Brc1cncnc1O
• InChI: InChI=1S/C4H3BrN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)
• InChIKey: CLJIGLPOBRSBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrimidin-4-ol
• IUPAC Traditional name: 4(1H)-pyrimidinone, 5-bromo-
• Synonyms: 5-Bromopyrimidin-4-ol

Database IDs

• CAS Number: 19808-30-1
• MDL Number: MFCD00223740
• PubChem SID: 162029111
• PubChem CID: 88256

CALCULATED PROPERTIES

• Acid pKa: 10.465179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1093738
• LogD (pH = 7.4): 1.1090122
• Log P: 1.1093802
• Molar Refractivity: 32.6395 cm^3
• Polarizability: 12.24975 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.94

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%