6-bromo-1,8-naphthyridin-2-ol

• ChemBase ID: 44937
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c1(cnc2c(c1)ccc(n2)O)Br
• Canonical SMILES: Brc1cnc2c(c1)ccc(n2)O
• InChI: InChI=1S/C8H5BrN2O/c9-6-3-5-1-2-7(12)11-8(5)10-4-6/h1-4H,(H,10,11,12)
• InChIKey: BCEWGGGNOQNYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,8-naphthyridin-2-ol
• IUPAC Traditional name: 6-bromo-1,8-naphthyridin-2-ol
• Synonyms: 6-Bromo-1,8-naphthyridin-2-ol; 6-Bromo-1,8-naphthyridin-2-ol

Database IDs

• CAS Number: 72754-05-3
• MDL Number: MFCD07781151
• PubChem SID: 162049700
• PubChem CID: 12520144

CALCULATED PROPERTIES

• Acid pKa: 10.4305935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2978723
• LogD (pH = 7.4): 2.297478
• Log P: 2.2978776
• Molar Refractivity: 49.3124 cm^3
• Polarizability: 18.815187 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: 97%; 98%
• Empirical Formula (Hill Notation): C8H5BrN2O

DETAILS

Sigma Aldrich - ADE000844

Other Notes
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