6-iodopyridine-2-carboxylic acid

• ChemBase ID: 16340
• Molecular Formular: C6H4INO2
• Molecular Mass: 249.00593
• Monoisotopic Mass: 248.92867637
• SMILES: c1c(nc(cc1)C(=O)O)I
• Canonical SMILES: Ic1cccc(n1)C(=O)O
• InChI: InChI=1S/C6H4INO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10)
• InChIKey: BUGFWXXZYXILQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55044-68-3
• MDL Number: MFCD07779507
• PubChem SID: 160979647
• PubChem CID: 619341

CALCULATED PROPERTIES

• Acid pKa: 3.6086576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13627498
• LogD (pH = 7.4): -1.5829831
• Log P: 1.7605387
• Molar Refractivity: 43.8559 cm^3
• Polarizability: 17.287039 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-213°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C6H4INO2

DETAILS

Sigma Aldrich - ADE000333

Other Notes
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