3-methylisoquinolin-7-ol

• ChemBase ID: 796119
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1(cc2c(cc1)cc(nc2)C)O
• Canonical SMILES: Oc1ccc2c(c1)cnc(c2)C
• InChI: InChI=1S/C10H9NO/c1-7-4-8-2-3-10(12)5-9(8)6-11-7/h2-6,12H,1H3
• InChIKey: UWFGJQKHZPXWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylisoquinolin-7-ol
• IUPAC Traditional name: 3-methylisoquinolin-7-ol
• Synonyms: 3-Methylisoquinolin-7-ol

Database IDs

• CAS Number: 63485-73-4

CALCULATED PROPERTIES

• Acid pKa: 9.561217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9827855
• LogD (pH = 7.4): 1.5524563
• Log P: 1.572855
• Molar Refractivity: 46.9237 cm^3
• Polarizability: 19.351166 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%