6-(2-bromo-4-methylphenoxy)quinolin-5-amine

• ChemBase ID: 239392
• Molecular Formular: C16H13BrN2O
• Molecular Mass: 329.19122
• Monoisotopic Mass: 328.02112505
• SMILES: c12c(c(ccc1nccc2)Oc1c(cc(cc1)C)Br)N
• Canonical SMILES: Cc1ccc(c(c1)Br)Oc1ccc2c(c1N)cccn2
• InChI: InChI=1S/C16H13BrN2O/c1-10-4-6-14(12(17)9-10)20-15-7-5-13-11(16(15)18)3-2-8-19-13/h2-9H,18H2,1H3
• InChIKey: USIPZFOOFUWYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-bromo-4-methylphenoxy)quinolin-5-amine
• IUPAC Traditional name: 6-(2-bromo-4-methylphenoxy)quinolin-5-amine
• Synonyms: 6-(2-bromo-4-methylphenoxy)quinolin-5-amine

Database IDs

• MDL Number: MFCD12602882
• PubChem SID: 164295302
• PubChem CID: 43809857

CALCULATED PROPERTIES

• Acid pKa: 18.32129
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.855112
• LogD (pH = 7.4): 4.0805216
• Log P: 4.084436
• Molar Refractivity: 83.5845 cm^3
• Polarizability: 32.835014 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 3.185

Product Information

• Purity: 95%