N-(3-iodoquinolin-8-yl)acetamide

• ChemBase ID: 71424
• Molecular Formular: C11H9IN2O
• Molecular Mass: 312.10643
• Monoisotopic Mass: 311.97596092
• SMILES: n1c2c(NC(=O)C)cccc2cc(c1)I
• Canonical SMILES: CC(=O)Nc1cccc2c1ncc(c2)I
• InChI: InChI=1S/C11H9IN2O/c1-7(15)14-10-4-2-3-8-5-9(12)6-13-11(8)10/h2-6H,1H3,(H,14,15)
• InChIKey: GHGQOWJMGOYLPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-iodoquinolin-8-yl)acetamide
• IUPAC Traditional name: N-(3-iodoquinolin-8-yl)acetamide
• Synonyms: N-(3-Iodoquinolin-8-yl)acetamide

Database IDs

• MDL Number: MFCD22383944
• PubChem SID: 162037014
• PubChem CID: 71299232

CALCULATED PROPERTIES

• Acid pKa: 12.487538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2974842
• LogD (pH = 7.4): 2.2975512
• Log P: 2.2975552
• Molar Refractivity: 68.2048 cm^3
• Polarizability: 26.867334 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 135 °C; 127-135°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%