7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 811962
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c1(cc2c(cc1)CCNC2=O)O
• Canonical SMILES: Oc1ccc2c(c1)C(=O)NCC2
• InChI: InChI=1S/C9H9NO2/c11-7-2-1-6-3-4-10-9(12)8(6)5-7/h1-2,5,11H,3-4H2,(H,10,12)
• InChIKey: CZORCICKCUXXCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 7-hydroxy-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 7-HYDROXY-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE

Database IDs

• CAS Number: 22246-05-5

CALCULATED PROPERTIES

• Acid pKa: 8.797267
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7836677
• LogD (pH = 7.4): 0.76693916
• Log P: 0.78388536
• Molar Refractivity: 45.3236 cm^3
• Polarizability: 16.72821 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%