2-iodopyridine-4-carboxylic acid

• ChemBase ID: 16283
• Molecular Formular: C6H4INO2
• Molecular Mass: 249.00593
• Monoisotopic Mass: 248.92867637
• SMILES: C(=O)(c1ccnc(c1)I)O
• Canonical SMILES: Ic1nccc(c1)C(=O)O
• InChI: InChI=1S/C6H4INO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)
• InChIKey: FALCXGCLOUKBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodopyridine-4-carboxylic acid
• IUPAC Traditional name: 2-iodopyridine-4-carboxylic acid
• Synonyms: 2-Iodoisonicotinic acid; 2-Iodopyridine-4-carboxylic acid; 2-Iodoisonicotinic acid; 2-Iodopyridine-4-carboxylic acid; 2-Iodo-isonicotinic acid; 2-IODOPYRIDINE-4-CARBOXYLIC ACID; 2-碘吡啶-4-羧酸

Database IDs

• CAS Number: 58481-10-0
• MDL Number: MFCD06800803
• PubChem SID: 160979590
• PubChem CID: 14530245

CALCULATED PROPERTIES

• Acid pKa: 3.5822866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5378085
• LogD (pH = 7.4): -1.9744701
• Log P: 1.3746884
• Molar Refractivity: 44.2279 cm^3
• Polarizability: 17.281944 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210(dec.)°C; 210-220°C(dec); 225-230 °C; ca 210°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4INO2

DETAILS

Sigma Aldrich - 734721

Packaging
1 g in glass bottle