2,5-dibromopyridin-3-ol

• ChemBase ID: 32950
• Molecular Formular: C5H3Br2NO
• Molecular Mass: 252.89142
• Monoisotopic Mass: 250.85813772
• SMILES: c1(cnc(c(c1)O)Br)Br
• Canonical SMILES: Brc1cnc(c(c1)O)Br
• InChI: InChI=1S/C5H3Br2NO/c6-3-1-4(9)5(7)8-2-3/h1-2,9H
• InChIKey: YWXPYIXETNBCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromopyridin-3-ol
• IUPAC Traditional name: 2,5-dibromopyridin-3-ol
• Synonyms: 2,5-Dibromopyridin-3-ol; 2,5-Dibromopyridin-3-ol

Database IDs

• CAS Number: 857429-79-9
• MDL Number: MFCD09959722
• PubChem SID: 160996257
• PubChem CID: 46736824

CALCULATED PROPERTIES

• Acid pKa: 6.633855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1649601
• LogD (pH = 7.4): 1.4138613
• Log P: 2.1950352
• Molar Refractivity: 41.9698 cm^3
• Polarizability: 16.223623 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H3Br2NO

DETAILS

Sigma Aldrich - ADE000498

Other Notes
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