tert-butyl 4-iodo-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase ID: 813814
• Molecular Formular: C10H16INO2
• Molecular Mass: 309.14401
• Monoisotopic Mass: 309.02257676
• SMILES: N1(CC=C(CC1)I)C(=O)OC(C)(C)C
• Canonical SMILES: IC1=CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16INO2/c1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h4H,5-7H2,1-3H3
• InChIKey: HZWIVXXHANBLDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 281204-89-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.067628
• LogD (pH = 7.4): 2.067628
• Log P: 2.067628
• Molar Refractivity: 66.1774 cm^3
• Polarizability: 25.175297 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%