methyl 2-iodopyridine-4-carboxylate

• ChemBase ID: 23731
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: c1cnc(cc1C(=O)OC)I
• Canonical SMILES: COC(=O)c1ccnc(c1)I
• InChI: InChI=1S/C7H6INO2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3
• InChIKey: XXOKMYMXDALOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-iodopyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-iodopyridine-4-carboxylate
• Synonyms: 2-Iodo-isonicotinic acid methyl ester; 2-Iodo-isonicotinic acid methyl ester

Database IDs

• CAS Number: 134579-47-8
• MDL Number: MFCD08235123
• PubChem SID: 160987038
• PubChem CID: 196869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7205812
• LogD (pH = 7.4): 1.7205825
• Log P: 1.7205825
• Molar Refractivity: 48.997 cm^3
• Polarizability: 19.282179 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H6INO2

DETAILS

Sigma Aldrich - ADE000319

Other Notes
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