2-chloro-3-iodopyridine-4-carboxylic acid

• ChemBase ID: 244494
• Molecular Formular: C6H3ClINO2
• Molecular Mass: 283.45099
• Monoisotopic Mass: 282.88970402
• SMILES: c1(c(c(ncc1)Cl)I)C(=O)O
• Canonical SMILES: OC(=O)c1ccnc(c1I)Cl
• InChI: InChI=1S/C6H3ClINO2/c7-5-4(8)3(6(10)11)1-2-9-5/h1-2H,(H,10,11)
• InChIKey: FWQJOBJJNDWGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-iodopyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-3-iodopyridine-4-carboxylic acid
• Synonyms: 2-chloro-3-iodopyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD22628537
• PubChem SID: 164300404
• PubChem CID: 71757516

CALCULATED PROPERTIES

• Acid pKa: 3.4857535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16095431
• LogD (pH = 7.4): -1.2132691
• Log P: 2.1663227
• Molar Refractivity: 50.3859 cm^3
• Polarizability: 19.294249 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.983

Product Information

• Purity: 95%