ethyl 5-amino-3-chloro-6-iodopyridine-2-carboxylate

• ChemBase ID: 801222
• Molecular Formular: C8H8ClIN2O2
• Molecular Mass: 326.51879
• Monoisotopic Mass: 325.93190319
• SMILES: n1c(c(cc(c1I)N)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(I)c(cc1Cl)N
• InChI: InChI=1S/C8H8ClIN2O2/c1-2-14-8(13)6-4(9)3-5(11)7(10)12-6/h3H,2,11H2,1H3
• InChIKey: YTQBYJZINRNVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-3-chloro-6-iodopyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-amino-3-chloro-6-iodopyridine-2-carboxylate
• Synonyms: 5-AMINO-3-CHLORO-6-IODO-PYRIDINE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 872355-66-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0383594
• LogD (pH = 7.4): 2.0383594
• Log P: 2.0383594
• Molar Refractivity: 62.8788 cm^3
• Polarizability: 24.291534 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%