2-chloro-5-iodopyridine-3-carboxylic acid

• ChemBase ID: 39930
• Molecular Formular: C6H3ClINO2
• Molecular Mass: 283.45099
• Monoisotopic Mass: 282.88970402
• SMILES: c1(c(ncc(c1)I)Cl)C(=O)O
• Canonical SMILES: Ic1cnc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C6H3ClINO2/c7-5-4(6(10)11)1-3(8)2-9-5/h1-2H,(H,10,11)
• InChIKey: QDUZEGLVAGFGRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-iodopyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-5-iodopyridine-3-carboxylic acid
• Synonyms: 2-Chloro-5-iodonicotinic acid; 2-Chloro-5-iodopyridine-3-carboxylic acid; 3-Carboxy-2-chloro-1-iodopyridine

Database IDs

• CAS Number: 59782-86-4
• MDL Number: MFCD08276959
• PubChem SID: 161003237
• PubChem CID: 12629792

CALCULATED PROPERTIES

• Acid pKa: 3.5935428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26473022
• LogD (pH = 7.4): -1.1789615
• Log P: 2.1663227
• Molar Refractivity: 50.3859 cm^3
• Polarizability: 19.290047 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 224 °C; 221-224°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%