6-chloro-5-iodopyridine-3-carboxamide

• ChemBase ID: 51788
• Molecular Formular: C6H4ClIN2O
• Molecular Mass: 282.46623
• Monoisotopic Mass: 281.90568844
• SMILES: c1(C(=O)N)cc(c(nc1)Cl)I
• Canonical SMILES: NC(=O)c1cnc(c(c1)I)Cl
• InChI: InChI=1S/C6H4ClIN2O/c7-5-4(8)1-3(2-10-5)6(9)11/h1-2H,(H2,9,11)
• InChIKey: WAZKEAIHCVJIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-iodopyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-5-iodopyridine-3-carboxamide
• Synonyms: 6-Chloro-5-iodopyridine-3-carboxamide

Database IDs

• MDL Number: MFCD16710284
• PubChem SID: 162056551
• PubChem CID: 51072033

CALCULATED PROPERTIES

• Acid pKa: 13.055647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.35938
• LogD (pH = 7.4): 1.3593808
• Log P: 1.35938
• Molar Refractivity: 52.2081 cm^3
• Polarizability: 19.720911 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256 °C; 254-256°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%