6-fluoroisoquinolin-1-ol

• ChemBase ID: 814376
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: c1cc2c(cc1F)ccnc2O
• Canonical SMILES: Fc1ccc2c(c1)ccnc2O
• InChI: InChI=1S/C9H6FNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,(H,11,12)
• InChIKey: VCCTUCDRIAEXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 214045-85-9

CALCULATED PROPERTIES

• Acid pKa: 11.8303175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1775432
• LogD (pH = 7.4): 2.1786144
• Log P: 2.1786442
• Molar Refractivity: 42.8621 cm^3
• Polarizability: 17.190279 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%