6-fluoroisoquinolin-3-ol

• ChemBase ID: 291472
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: Oc1cc2c(cn1)ccc(F)c2
• Canonical SMILES: Fc1ccc2c(c1)cc(nc2)O
• InChI: InChI=1S/C9H6FNO/c10-8-2-1-6-5-11-9(12)4-7(6)3-8/h1-5H,(H,11,12)
• InChIKey: BOIWWELBMIJQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoroisoquinolin-3-ol
• IUPAC Traditional name: 6-fluoroisoquinolin-3-ol
• Synonyms: 6-Fluoroisoquinolin-3-ol

Database IDs

• CAS Number: 51463-15-1
• MDL Number: MFCD11053873
• PubChem SID: 180677003
• PubChem CID: 21541267

CALCULATED PROPERTIES

• Acid pKa: 11.649415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1782084
• LogD (pH = 7.4): 2.1786146
• Log P: 2.1786442
• Molar Refractivity: 42.8621 cm^3
• Polarizability: 17.187023 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%