ethyl 2-(benzylamino)-5-iodopyridine-3-carboxylate

• ChemBase ID: 45127
• Molecular Formular: C15H15IN2O2
• Molecular Mass: 382.19627
• Monoisotopic Mass: 382.01782573
• SMILES: c1(c(ncc(c1)I)NCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(I)cnc1NCc1ccccc1
• InChI: InChI=1S/C15H15IN2O2/c1-2-20-15(19)13-8-12(16)10-18-14(13)17-9-11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3,(H,17,18)
• InChIKey: VAIZNBIRHWTRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(benzylamino)-5-iodopyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-(benzylamino)-5-iodopyridine-3-carboxylate
• Synonyms: Ethyl 2-(benzylamino)-5-iodonicotinate

Database IDs

• MDL Number: MFCD12922692
• PubChem SID: 162049890
• PubChem CID: 45588378

CALCULATED PROPERTIES

• Acid pKa: 16.308804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.484384
• LogD (pH = 7.4): 4.4864845
• Log P: 4.4865117
• Molar Refractivity: 89.1574 cm^3
• Polarizability: 33.372173 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%