methyl 2-chloro-5-iodopyridine-3-carboxylate

• ChemBase ID: 42709
• Molecular Formular: C7H5ClINO2
• Molecular Mass: 297.47757
• Monoisotopic Mass: 296.90535409
• SMILES: c1(c(ncc(c1)I)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(I)cnc1Cl
• InChI: InChI=1S/C7H5ClINO2/c1-12-7(11)5-2-4(9)3-10-6(5)8/h2-3H,1H3
• InChIKey: XJAILSCNCPJQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-iodopyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-chloro-5-iodopyridine-3-carboxylate
• Synonyms: Methyl 2-chloro-5-iodonicotinate

Database IDs

• CAS Number: 78686-83-6
• MDL Number: MFCD06659607
• PubChem SID: 162047472
• PubChem CID: 2764559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5122166
• LogD (pH = 7.4): 2.5122166
• Log P: 2.5122166
• Molar Refractivity: 55.155 cm^3
• Polarizability: 21.282007 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 73 °C; 70-73°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%