6-chloro-5-iodopyridine-3-carboxylic acid

• ChemBase ID: 42878
• Molecular Formular: C6H3ClINO2
• Molecular Mass: 283.45099
• Monoisotopic Mass: 282.88970402
• SMILES: c1(C(=O)O)cc(c(nc1)Cl)I
• Canonical SMILES: OC(=O)c1cnc(c(c1)I)Cl
• InChI: InChI=1S/C6H3ClINO2/c7-5-4(8)1-3(2-9-5)6(10)11/h1-2H,(H,10,11)
• InChIKey: PGYDTSFRXGYMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-iodopyridine-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-5-iodopyridine-3-carboxylic acid
• Synonyms: 6-Chloro-5-iodonicotinic acid

Database IDs

• CAS Number: 59782-87-5
• MDL Number: MFCD11100073
• PubChem SID: 162047641
• PubChem CID: 22271477

CALCULATED PROPERTIES

• Acid pKa: 3.7191393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3860038
• LogD (pH = 7.4): -1.1313398
• Log P: 2.1663227
• Molar Refractivity: 50.3859 cm^3
• Polarizability: 19.292898 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198 °C; 196-198°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%