6-chloroisoquinolin-1-ol

• ChemBase ID: 802787
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: c1cc2c(cc1Cl)ccnc2O
• Canonical SMILES: Clc1ccc2c(c1)ccnc2O
• InChI: InChI=1S/C9H6ClNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,(H,11,12)
• InChIKey: AVLGVJHAZWURPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroisoquinolin-1-ol
• IUPAC Traditional name: 6-chloroisoquinolin-1-ol
• Synonyms: 6-CHLORO-ISOQUINOLIN-1-OL

CALCULATED PROPERTIES

• Acid pKa: 11.800395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6395106
• LogD (pH = 7.4): 2.6399639
• Log P: 2.639987
• Molar Refractivity: 47.4505 cm^3
• Polarizability: 19.41015 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%