6-bromopyrimidin-4-ol

• ChemBase ID: 70665
• Molecular Formular: C4H3BrN2O
• Molecular Mass: 174.98342
• Monoisotopic Mass: 173.94287473
• SMILES: c1nc(cc(n1)O)Br
• Canonical SMILES: Oc1ncnc(c1)Br
• InChI: InChI=1S/C4H3BrN2O/c5-3-1-4(8)7-2-6-3/h1-2H,(H,6,7,8)
• InChIKey: ZJTSUBVUTCTJNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromopyrimidin-4-ol
• IUPAC Traditional name: 6-bromopyrimidin-4-ol
• Synonyms: 4-Bromo-6-hydroxypyrimidine; 6-Bromopyrimidin-4-ol

Database IDs

• CAS Number: 1086382-38-8
• MDL Number: MFCD11223276
• PubChem SID: 162036378
• PubChem CID: 45788080

CALCULATED PROPERTIES

• Acid pKa: 11.131757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3149012
• LogD (pH = 7.4): 1.3148229
• Log P: 1.3149023
• Molar Refractivity: 33.4817 cm^3
• Polarizability: 12.284717 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%