6-fluoroisoquinolin-1-amine

• ChemBase ID: 814117
• Molecular Formular: C9H7FN2
• Molecular Mass: 162.1636832
• Monoisotopic Mass: 162.05932645
• SMILES: c1cc2c(cc1F)ccnc2N
• Canonical SMILES: Fc1ccc2c(c1)ccnc2N
• InChI: InChI=1S/C9H7FN2/c10-7-1-2-8-6(5-7)3-4-12-9(8)11/h1-5H,(H2,11,12)
• InChIKey: ZFWXEHFBHZPGNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoroisoquinolin-1-amine
• IUPAC Traditional name: 6-fluoroisoquinolin-1-amine
• Synonyms: 6-fluoroisoquinolin-1-amine

Database IDs

• CAS Number: 1009034-72-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38162142
• LogD (pH = 7.4): 1.4672202
• Log P: 1.6532837
• Molar Refractivity: 45.5816 cm^3
• Polarizability: 17.719154 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%