methyl 6-iodopyridine-2-carboxylate

• ChemBase ID: 16345
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: c1c(nc(cc1)C(=O)OC)I
• Canonical SMILES: COC(=O)c1cccc(n1)I
• InChI: InChI=1S/C7H6INO2/c1-11-7(10)5-3-2-4-6(8)9-5/h2-4H,1H3
• InChIKey: GUTYNFXCTKHUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-iodopyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-iodopyridine-2-carboxylate
• Synonyms: 6-Iodo-pyridine-2-carboxylic acid methyl ester; 6-Iodo-pyridine-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 849830-15-5
• MDL Number: MFCD07779509
• PubChem SID: 160979652
• PubChem CID: 22125914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9064327
• LogD (pH = 7.4): 1.9064327
• Log P: 1.9064327
• Molar Refractivity: 48.625 cm^3
• Polarizability: 19.287386 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - ADE000338

Other Notes
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