methyl 4-iodopyridine-2-carboxylate

• ChemBase ID: 92796
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: n1c(cc(cc1)I)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(I)ccn1
• InChI: InChI=1S/C7H6INO2/c1-11-7(10)6-4-5(8)2-3-9-6/h2-4H,1H3
• InChIKey: HSNLSLNACLYWKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-iodopyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-iodopyridine-2-carboxylate
• Synonyms: Methyl 4-iodopicolinate; Methyl 4-iodopyridine-2-carboxylate 98%

Database IDs

• CAS Number: 380381-28-2
• MDL Number: MFCD08235100
• PubChem SID: 162079494
• PubChem CID: 22742038

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8738276
• LogD (pH = 7.4): 1.873845
• Log P: 1.8738451
• Molar Refractivity: 48.9169 cm^3
• Polarizability: 19.207758 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

Safety Information

• Storage Warning: Irritant/Keep Cold