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

• ChemBase ID: 293388
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: O=C1NCCc2c1ccc(O)c2
• Canonical SMILES: Oc1ccc2c(c1)CCNC2=O
• InChI: InChI=1S/C9H9NO2/c11-7-1-2-8-6(5-7)3-4-10-9(8)12/h1-2,5,11H,3-4H2,(H,10,12)
• InChIKey: TYNQFYSVGOMKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 6-hydroxy-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 6-Hydroxy-3,4-dihydroisoquinolin-1(2H)-one

Database IDs

• CAS Number: 22245-98-3
• MDL Number: MFCD08059297
• PubChem SID: 180678919
• PubChem CID: 15908314

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.78336555
• LogD (pH = 7.4): 0.7444598
• Log P: 0.78388536
• Molar Refractivity: 45.3236 cm^3
• Polarizability: 16.72761 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.419055
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Product Information

• Purity: 95+%