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

• ChemBase ID: 803917
• Molecular Formular: C9H8INO
• Molecular Mass: 273.07039
• Monoisotopic Mass: 272.96506188
• SMILES: c1cc2c(cc1I)C(=O)CCN2
• Canonical SMILES: Ic1ccc2c(c1)C(=O)CCN2
• InChI: InChI=1S/C9H8INO/c10-6-1-2-8-7(5-6)9(12)3-4-11-8/h1-2,5,11H,3-4H2
• InChIKey: KFWMYLLMTUTUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 6-iodo-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 2,3-DIHYDRO-6-IODOQUINOLIN-4(1H)-ONE

Database IDs

• CAS Number: 38470-27-8

CALCULATED PROPERTIES

• Acid pKa: 11.937309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5201755
• LogD (pH = 7.4): 2.5209458
• Log P: 2.5209577
• Molar Refractivity: 58.1574 cm^3
• Polarizability: 21.502865 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%