6-bromo-7-chloroquinolin-4-ol

• ChemBase ID: 242671
• Molecular Formular: C9H5BrClNO
• Molecular Mass: 258.4991
• Monoisotopic Mass: 256.92430347
• SMILES: c12c(cc(c(c1)Br)Cl)nccc2O
• Canonical SMILES: Brc1cc2c(O)ccnc2cc1Cl
• InChI: InChI=1S/C9H5BrClNO/c10-6-3-5-8(4-7(6)11)12-2-1-9(5)13/h1-4H,(H,12,13)
• InChIKey: YCDPCUROLTWTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-7-chloroquinolin-4-ol
• IUPAC Traditional name: 6-bromo-7-chloroquinolin-4-ol
• Synonyms: 6-bromo-7-chloroquinolin-4-ol

Database IDs

• MDL Number: MFCD15527279
• PubChem SID: 164298581
• PubChem CID: 53418616

CALCULATED PROPERTIES

• Acid pKa: 10.451587
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2001042
• LogD (pH = 7.4): 3.1997535
• Log P: 3.2001324
• Molar Refractivity: 54.3878 cm^3
• Polarizability: 22.222904 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 369 - 371°C
• Hydrophobicity(logP): 3.883

Product Information

• Purity: 95%