2-(benzylamino)-5-iodopyridine-3-carboxylic acid

• ChemBase ID: 45095
• Molecular Formular: C13H11IN2O2
• Molecular Mass: 354.14311
• Monoisotopic Mass: 353.9865256
• SMILES: c1(c(ncc(c1)I)NCc1ccccc1)C(=O)O
• Canonical SMILES: Ic1cnc(c(c1)C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C13H11IN2O2/c14-10-6-11(13(17)18)12(16-8-10)15-7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,16)(H,17,18)
• InChIKey: RJBSKVHDPIZBGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-5-iodopyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(benzylamino)-5-iodopyridine-3-carboxylic acid
• Synonyms: 2-(Benzylamino)-5-iodonicotinic acid

Database IDs

• MDL Number: MFCD12922691
• PubChem SID: 162049858
• PubChem CID: 45588377

CALCULATED PROPERTIES

• Acid pKa: 2.4142547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4211705
• LogD (pH = 7.4): 0.7903547
• Log P: 2.9747
• Molar Refractivity: 79.6397 cm^3
• Polarizability: 29.507141 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 (dec) °C; 210°(Dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%