3-bromoquinolin-5-ol

• ChemBase ID: 289308
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: Oc1c2cc(Br)cnc2ccc1
• Canonical SMILES: Brc1cnc2c(c1)c(O)ccc2
• InChI: InChI=1S/C9H6BrNO/c10-6-4-7-8(11-5-6)2-1-3-9(7)12/h1-5,12H
• InChIKey: NJBHLUVEQVTPCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoquinolin-5-ol
• IUPAC Traditional name: 3-bromoquinolin-5-ol
• Synonyms: 3-Bromoquinolin-5-ol

Database IDs

• CAS Number: 1123738-15-7
• MDL Number: MFCD18413577
• PubChem SID: 180674839
• PubChem CID: 70700862

CALCULATED PROPERTIES

• Acid pKa: 8.614219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.592773
• LogD (pH = 7.4): 2.5704374
• Log P: 2.5960877
• Molar Refractivity: 49.583 cm^3
• Polarizability: 20.264769 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%