8-amino-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 800493
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1c(c2c(cc1)CCNC2=O)N
• Canonical SMILES: O=C1NCCc2c1c(N)ccc2
• InChI: InChI=1S/C9H10N2O/c10-7-3-1-2-6-4-5-11-9(12)8(6)7/h1-3H,4-5,10H2,(H,11,12)
• InChIKey: QGYFDZNNDMJSJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 8-amino-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 8-AMINO-3,4-DIHYDROISOQUINOLIN-1(2H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 15.173441
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9078224
• LogD (pH = 7.4): 0.9085159
• Log P: 0.90852475
• Molar Refractivity: 48.0431 cm^3
• Polarizability: 17.25409 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%