(3R,4R)-3,4-bis(iodomethyl)-2,2,5,5-tetramethylpyrrolidin-1-ol

• ChemBase ID: 162327
• Molecular Formular: C10H19I2NO
• Molecular Mass: 423.0729
• Monoisotopic Mass: 422.95561023
• SMILES: [C@H]1([C@H](C(N(C1(C)C)O)(C)C)CI)CI
• Canonical SMILES: IC[C@@H]1[C@@H](CI)C(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C10H19I2NO/c1-9(2)7(5-11)8(6-12)10(3,4)13(9)14/h7-8,14H,5-6H2,1-4H3/t7-,8-/m1/s1
• InChIKey: KZONKNJHXDBBBH-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3,4-bis(iodomethyl)-2,2,5,5-tetramethylpyrrolidin-1-ol
• IUPAC Traditional name: (3R,4R)-3,4-bis(iodomethyl)-2,2,5,5-tetramethylpyrrolidin-1-ol
• Synonyms: trans-3,4-Bis(iodomethyl)-2,2,5,5-tetramethylpyrrolidin-1-yloxyl; (3R,4R)-rel-3,4-Bis(iodomethyl)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy

Database IDs

• CAS Number: 229621-29-8
• PubChem SID: 162256462
• PubChem CID: 15472752

CALCULATED PROPERTIES

• Acid pKa: 14.738728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1057832
• LogD (pH = 7.4): 3.1058059
• Log P: 3.105806
• Molar Refractivity: 77.2824 cm^3
• Polarizability: 30.787132 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B448850

A bis-iodomethyl nitroxide compound used in the development of conducting-magnetic bifunctional materials.