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

• ChemBase ID: 804051
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1cc2c(c(c1)N)CCNC2=O
• Canonical SMILES: O=C1NCCc2c1cccc2N
• InChI: InChI=1S/C9H10N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3H,4-5,10H2,(H,11,12)
• InChIKey: RTPKPVYTPRJRBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 5-amino-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 5-AMINO-3,4-DIHYDROISOQUINOLIN-1(2H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.911341
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.25805464
• LogD (pH = 7.4): 0.2585188
• Log P: 0.25852472
• Molar Refractivity: 48.0431 cm^3
• Polarizability: 17.253187 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%