4-iodo-1-methyl-1,2,3,6-tetrahydropyridine

• ChemBase ID: 814390
• Molecular Formular: C6H10IN
• Molecular Mass: 223.05477
• Monoisotopic Mass: 222.98579733
• SMILES: N1(CCC(=CC1)I)C
• Canonical SMILES: CN1CCC(=CC1)I
• InChI: InChI=1S/C6H10IN/c1-8-4-2-6(7)3-5-8/h2H,3-5H2,1H3
• InChIKey: BLKCHQMUWYMPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-methyl-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-iodo-1-methyl-3,6-dihydro-2H-pyridine
• Synonyms: 4-iodo-1-methyl-1,2,3,6-tetrahydropyridine

Database IDs

• CAS Number: 1196146-99-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.33925822
• LogD (pH = 7.4): 1.0227288
• Log P: 1.1674829
• Molar Refractivity: 46.477 cm^3
• Polarizability: 17.35417 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%