5-bromoquinolin-4-ol

• ChemBase ID: 293644
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: Oc1ccnc2cccc(Br)c12
• Canonical SMILES: Oc1ccnc2c1c(Br)ccc2
• InChI: InChI=1S/C9H6BrNO/c10-6-2-1-3-7-9(6)8(12)4-5-11-7/h1-5H,(H,11,12)
• InChIKey: LBHOUIRHKSQBFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromoquinolin-4-ol
• IUPAC Traditional name: 5-bromoquinolin-4-ol
• Synonyms: 5-Bromoquinolin-4-ol

Database IDs

• CAS Number: 723283-89-4
• PubChem SID: 180679175
• PubChem CID: 21984261

CALCULATED PROPERTIES

• Acid pKa: 10.242698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5959013
• LogD (pH = 7.4): 2.5954733
• Log P: 2.5960877
• Molar Refractivity: 49.583 cm^3
• Polarizability: 20.262041 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%