4-iodo-N-(pyrazin-2-yl)benzamide

• ChemBase ID: 280805
• Molecular Formular: C11H8IN3O
• Molecular Mass: 325.10519
• Monoisotopic Mass: 324.97120989
• SMILES: C(=O)(Nc1nccnc1)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)C(=O)Nc1cnccn1
• InChI: InChI=1S/C11H8IN3O/c12-9-3-1-8(2-4-9)11(16)15-10-7-13-5-6-14-10/h1-7H,(H,14,15,16)
• InChIKey: ULPASYKADJIJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-N-(pyrazin-2-yl)benzamide
• IUPAC Traditional name: 4-iodo-N-(pyrazin-2-yl)benzamide
• Synonyms: 4-iodo-N-(pyrazin-2-yl)benzamide

Database IDs

• MDL Number: MFCD14647230
• PubChem SID: 180666336
• PubChem CID: 54595375

CALCULATED PROPERTIES

• Acid pKa: 9.692162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.15316
• LogD (pH = 7.4): 2.1510875
• Log P: 2.1531878
• Molar Refractivity: 70.9537 cm^3
• Polarizability: 26.334135 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 2.461

Product Information

• Purity: 95%