5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 811966
• Molecular Formular: C9H7Cl2NO
• Molecular Mass: 216.06398
• Monoisotopic Mass: 214.99046921
• SMILES: c1(cc2c(c(c1)Cl)CCNC2=O)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)C(=O)NCC2
• InChI: InChI=1S/C9H7Cl2NO/c10-5-3-7-6(8(11)4-5)1-2-12-9(7)13/h3-4H,1-2H2,(H,12,13)
• InChIKey: OIEJGYJUSCLONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 5,7-dichloro-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 5,7-DICHLORO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE

Database IDs

• CAS Number: 885273-81-4

CALCULATED PROPERTIES

• Acid pKa: 13.923421
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2955399
• LogD (pH = 7.4): 2.2955399
• Log P: 2.29554
• Molar Refractivity: 52.9523 cm^3
• Polarizability: 19.936853 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%