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

• ChemBase ID: 811965
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: c1cc2c(c(c1)Cl)CCNC2=O
• Canonical SMILES: O=C1NCCc2c1cccc2Cl
• InChI: InChI=1S/C9H8ClNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3H,4-5H2,(H,11,12)
• InChIKey: ZFVBSNKDRBLAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 5-chloro-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 5-CHLORO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE

Database IDs

• CAS Number: 129075-59-8

CALCULATED PROPERTIES

• Acid pKa: 14.337933
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6914952
• LogD (pH = 7.4): 1.6914953
• Log P: 1.6914953
• Molar Refractivity: 48.1475 cm^3
• Polarizability: 18.002254 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%