4-bromopyridin-3-ol hydrobromide

• ChemBase ID: 21438
• Molecular Formular: C5H5Br2NO
• Molecular Mass: 254.9073
• Monoisotopic Mass: 252.87378779
• SMILES: c1c(c(ccn1)Br)O.Br
• Canonical SMILES: Oc1cnccc1Br.Br
• InChI: InChI=1S/C5H4BrNO.BrH/c6-4-1-2-7-3-5(4)8;/h1-3,8H;1H
• InChIKey: WPWPYOCGYHOFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyridin-3-ol hydrobromide
• IUPAC Traditional name: 4-bromopyridin-3-ol hydrobromide
• Synonyms: 4-Bromo-3-pyridinol hydrobromide

Database IDs

• MDL Number: MFCD08741481
• PubChem SID: 160984745
• PubChem CID: 45075631

CALCULATED PROPERTIES

• Acid pKa: 7.3164124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1964902
• LogD (pH = 7.4): 0.886609
• Log P: 1.2207607
• Molar Refractivity: 33.5048 cm^3
• Polarizability: 13.000024 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%