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

• ChemBase ID: 811961
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: c1(cc2c(cc1)CCNC2=O)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)NCC2
• InChI: InChI=1S/C9H8ClNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
• InChIKey: NMZRTRAYSHQMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22245-95-0

CALCULATED PROPERTIES

• Acid pKa: 14.333319
• 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: 17.999449 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%