7-bromoquinolin-4-ol

• ChemBase ID: 275947
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c12c(cc(cc1)Br)nccc2O
• Canonical SMILES: Brc1ccc2c(c1)nccc2O
• InChI: InChI=1S/C9H6BrNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-5H,(H,11,12)
• InChIKey: GGCBEWNXEGDQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoquinolin-4-ol
• IUPAC Traditional name: 7-bromoquinolin-4-ol
• Synonyms: 7-bromoquinolin-4-ol

Database IDs

• CAS Number: 82121-06-0
• MDL Number: MFCD06659037
• PubChem SID: 164331857
• PubChem CID: 12403681

CALCULATED PROPERTIES

• Acid pKa: 10.569782
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.595928
• LogD (pH = 7.4): 2.595797
• Log P: 2.5960877
• Molar Refractivity: 49.583 cm^3
• Polarizability: 20.258451 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 3.276

Product Information

• Purity: 95%; 95+%; 98%