tert-butyl 5-iodo-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase ID: 813824
• Molecular Formular: C10H16INO2
• Molecular Mass: 309.14401
• Monoisotopic Mass: 309.02257676
• SMILES: N1(CC(=CCC1)I)C(=O)OC(C)(C)C
• Canonical SMILES: IC1=CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16INO2/c1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h5H,4,6-7H2,1-3H3
• InChIKey: BMBFDGHIPTYBJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060813-19-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2963295
• LogD (pH = 7.4): 2.2963295
• Log P: 2.2963295
• Molar Refractivity: 66.067 cm^3
• Polarizability: 25.176256 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%