5-bromo-2-(2-hydroxyethoxy)pyridin-3-ol

• ChemBase ID: 54531
• Molecular Formular: C7H8BrNO3
• Molecular Mass: 234.04732
• Monoisotopic Mass: 232.96875512
• SMILES: c1(cnc(c(c1)O)OCCO)Br
• Canonical SMILES: OCCOc1ncc(cc1O)Br
• InChI: InChI=1S/C7H8BrNO3/c8-5-3-6(11)7(9-4-5)12-2-1-10/h3-4,10-11H,1-2H2
• InChIKey: QHIMHBCUJNRUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2-hydroxyethoxy)pyridin-3-ol
• IUPAC Traditional name: 5-bromo-2-(2-hydroxyethoxy)pyridin-3-ol
• Synonyms: 5-Bromo-2-(2-hydroxyethoxy)pyridin-3-ol; 5-Bromo-2-(2-hydroxyethoxy)pyridin-3-ol

Database IDs

• CAS Number: 1261365-48-3
• MDL Number: MFCD18374105
• PubChem SID: 162059294
• PubChem CID: 50990680

CALCULATED PROPERTIES

• Acid pKa: 8.518737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.96700406
• LogD (pH = 7.4): 0.9363218
• Log P: 0.96744496
• Molar Refractivity: 46.5738 cm^3
• Polarizability: 18.08208 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H8BrNO3

DETAILS

Sigma Aldrich - ADE000178

Other Notes
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