methyl 2-iodopyridine-3-carboxylate

• ChemBase ID: 87809
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: n1c(c(ccc1)C(=O)OC)I
• Canonical SMILES: COC(=O)c1cccnc1I
• InChI: InChI=1S/C7H6INO2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3
• InChIKey: CCCNMWCQSYSBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-iodopyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-iodopyridine-3-carboxylate
• Synonyms: Methyl 2-iodo-3-pyridinecarboxylate; Methyl 2-iodopyridine-3-carboxylate; Methyl 2-iodonicotinate 98%

Database IDs

• CAS Number: 913836-18-7
• MDL Number: MFCD08689498
• PubChem SID: 162074849
• PubChem CID: 14784669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7205817
• LogD (pH = 7.4): 1.7205825
• Log P: 1.7205825
• Molar Refractivity: 48.997 cm^3
• Polarizability: 19.286093 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%