5-(3-fluorophenoxy)isoquinolin-8-amine

• ChemBase ID: 269814
• Molecular Formular: C15H11FN2O
• Molecular Mass: 254.2590432
• Monoisotopic Mass: 254.0855412
• SMILES: c12c(c(Oc3cc(F)ccc3)ccc1N)ccnc2
• Canonical SMILES: Fc1cccc(c1)Oc1ccc(c2c1ccnc2)N
• InChI: InChI=1S/C15H11FN2O/c16-10-2-1-3-11(8-10)19-15-5-4-14(17)13-9-18-7-6-12(13)15/h1-9H,17H2
• InChIKey: KCYUSMAAYVFSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenoxy)isoquinolin-8-amine
• IUPAC Traditional name: 5-(3-fluorophenoxy)isoquinolin-8-amine
• Synonyms: 5-(3-fluorophenoxy)isoquinolin-8-amine

Database IDs

• MDL Number: MFCD12668756
• PubChem SID: 164325724
• PubChem CID: 43448882

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8438057
• LogD (pH = 7.4): 2.5173328
• Log P: 2.5591133
• Molar Refractivity: 71.5089 cm^3
• Polarizability: 28.054577 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 3.508

Product Information

• Purity: 95%