5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 268105
• Molecular Formular: C9H7Cl2NO
• Molecular Mass: 216.06398
• Monoisotopic Mass: 214.99046921
• SMILES: c12c(c(c(cc2)Cl)Cl)CCNC1=O
• Canonical SMILES: O=C1NCCc2c1ccc(c2Cl)Cl
• InChI: InChI=1S/C9H7Cl2NO/c10-7-2-1-6-5(8(7)11)3-4-12-9(6)13/h1-2H,3-4H2,(H,12,13)
• InChIKey: SBVHUZPHJVYZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 5,6-dichloro-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-1-one

Database IDs

• MDL Number: MFCD16547721
• PubChem SID: 164324015
• PubChem CID: 12595096

CALCULATED PROPERTIES

• Acid pKa: 14.170005
• 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: 19.964748 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 2.574

Product Information

• Purity: 95%