6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 811960
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(cc2c(cc1O)CCNC2=O)O
• Canonical SMILES: O=C1NCCc2c1cc(O)c(c2)O
• InChI: InChI=1S/C9H9NO3/c11-7-3-5-1-2-10-9(13)6(5)4-8(7)12/h3-4,11-12H,1-2H2,(H,10,13)
• InChIKey: CSYZCWLVFOWQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 6,7-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 6,7-DIHYDROXY-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE

Database IDs

• CAS Number: 330847-76-2

CALCULATED PROPERTIES

• Acid pKa: 8.401454
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.4797792
• LogD (pH = 7.4): 0.43937004
• Log P: 0.48032004
• Molar Refractivity: 47.3045 cm^3
• Polarizability: 17.3749 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%