3-iodopyridine-4-carboxylic acid

• ChemBase ID: 64573
• Molecular Formular: C6H4INO2
• Molecular Mass: 249.00593
• Monoisotopic Mass: 248.92867637
• SMILES: c1(C(=O)O)c(I)cncc1
• Canonical SMILES: OC(=O)c1ccncc1I
• InChI: InChI=1S/C6H4INO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
• InChIKey: MJSNRTLYWDXHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodopyridine-4-carboxylic acid
• IUPAC Traditional name: 3-iodopyridine-4-carboxylic acid
• Synonyms: 3-Iodopyridine-4-carboxylic acid; 4-Carboxy-3-iodopyridine; 3-Iodoisonicotinic acid; 3-Iodo-4-pyridinecarboxylic acid; 3-Iodo-isonicotinic acid; 3-iodopyridine-4-carboxylic acid

Database IDs

• CAS Number: 57842-10-1
• MDL Number: MFCD01646072
• PubChem SID: 162030312
• PubChem CID: 619275

CALCULATED PROPERTIES

• Acid pKa: 3.5132139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.64245987
• LogD (pH = 7.4): -2.0310447
• Log P: 1.3421007
• Molar Refractivity: 44.5198 cm^3
• Polarizability: 17.213436 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241-243°C
• Hydrophobicity(logP): 1.255

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%