8-iodo-1,2,3,4-tetrahydroquinolin-4-one

• ChemBase ID: 806426
• Molecular Formular: C9H8INO
• Molecular Mass: 273.07039
• Monoisotopic Mass: 272.96506188
• SMILES: c1c(c2c(cc1)C(=O)CCN2)I
• Canonical SMILES: O=C1CCNc2c1cccc2I
• InChI: InChI=1S/C9H8INO/c10-7-3-1-2-6-8(12)4-5-11-9(6)7/h1-3,11H,4-5H2
• InChIKey: JWMXXMZXOHLUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-iodo-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 8-iodo-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 8-IODO-2,3-DIHYDROQUINOLIN-4(1H)-ONE

Database IDs

• CAS Number: 328546-78-7

CALCULATED PROPERTIES

• Acid pKa: 11.613253
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5207903
• LogD (pH = 7.4): 2.5209324
• Log P: 2.5209577
• Molar Refractivity: 58.1574 cm^3
• Polarizability: 21.509697 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%