5-methylisoquinolin-1-ol

• ChemBase ID: 814381
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1cc2c(c(c1)C)ccnc2O
• Canonical SMILES: Cc1cccc2c1ccnc2O
• InChI: InChI=1S/C10H9NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-6H,1H3,(H,11,12)
• InChIKey: WSXOURRQDMFDRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylisoquinolin-1-ol
• IUPAC Traditional name: 5-methylisoquinolin-1-ol
• Synonyms: 5-methylisoquinolin-1-ol

Database IDs

• CAS Number: 24188-72-5

CALCULATED PROPERTIES

• Acid pKa: 12.133634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5480685
• LogD (pH = 7.4): 2.5493395
• Log P: 2.5493639
• Molar Refractivity: 47.6869 cm^3
• Polarizability: 19.358864 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%