methyl 5-iodopyridine-2-carboxylate

• ChemBase ID: 241092
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: n1c(C(=O)OC)ccc(c1)I
• Canonical SMILES: COC(=O)c1ccc(cn1)I
• InChI: InChI=1S/C7H6INO2/c1-11-7(10)6-3-2-5(8)4-9-6/h2-4H,1H3
• InChIKey: QETAXCDWNFMFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-iodopyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-iodopyridine-2-carboxylate
• Synonyms: methyl 5-iodopyridine-2-carboxylate

Database IDs

• MDL Number: MFCD20489495
• PubChem SID: 164297002
• PubChem CID: 22641109

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8738412
• LogD (pH = 7.4): 1.8738451
• Log P: 1.8738451
• Molar Refractivity: 48.9169 cm^3
• Polarizability: 19.213617 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.519

Product Information

• Purity: 95%