4-iodopyridine-2-carbonitrile

• ChemBase ID: 87810
• Molecular Formular: C6H3IN2
• Molecular Mass: 230.00589
• Monoisotopic Mass: 229.93409611
• SMILES: n1c(cc(cc1)I)C#N
• Canonical SMILES: Ic1cc(ncc1)C#N
• InChI: InChI=1S/C6H3IN2/c7-5-1-2-9-6(3-5)4-8/h1-3H
• InChIKey: BGDBXTAJJAFSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodopyridine-2-carbonitrile
• IUPAC Traditional name: 4-iodopyridine-2-carbonitrile
• Synonyms: 2-Cyano-4-iodopyridine; 4-Iodopicolinonitrile; 4-Iodopyridine-2-carbonitrile 95%; 4-Iodopyridine-2-carbonitrile; 4-Iodo-2-pyridinecarbonitrile

Database IDs

• CAS Number: 913836-19-8
• MDL Number: MFCD08689497
• PubChem SID: 162074850
• PubChem CID: 23436846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9264632
• LogD (pH = 7.4): 1.9264643
• Log P: 1.9264644
• Molar Refractivity: 42.6132 cm^3
• Polarizability: 16.533167 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon

DETAILS

Toronto Research Chemicals - I719485

Used for the preparation of fused heterocyclic derivatives as Smoc inhibitors for treating cancer.

REFERENCES

• Tempest, P., et al.: Tetrahedron Lett., 42, 4963 (2001)