benzyl 4-iodo-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase ID: 813815
• Molecular Formular: C13H14INO2
• Molecular Mass: 343.16023
• Monoisotopic Mass: 343.00692669
• SMILES: N1(CC=C(CC1)I)C(=O)OCc1ccccc1
• Canonical SMILES: IC1=CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H14INO2/c14-12-6-8-15(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-6H,7-10H2
• InChIKey: IKXYTEZIKFWGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-iodo-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: benzyl 4-iodo-3,6-dihydro-2H-pyridine-1-carboxylate
• Synonyms: benzyl 4-iodo-5,6-dihydropyridine-1(2H)-carboxylate

Database IDs

• CAS Number: 1060812-98-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7381415
• LogD (pH = 7.4): 2.7381415
• Log P: 2.7381415
• Molar Refractivity: 76.9844 cm^3
• Polarizability: 29.140347 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%