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

• ChemBase ID: 162314
• Molecular Formular: C10H21NO3
• Molecular Mass: 203.27864
• Monoisotopic Mass: 203.15214354
• SMILES: [C@H]1([C@H](C(N(C1(C)C)O)(C)C)CO)CO
• Canonical SMILES: OC[C@@H]1[C@@H](CO)C(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C10H21NO3/c1-9(2)7(5-12)8(6-13)10(3,4)11(9)14/h7-8,12-14H,5-6H2,1-4H3/t7-,8-/m1/s1
• InChIKey: SPVKSISDYQXHBN-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 229621-07-2
• PubChem SID: 162256449
• PubChem CID: 15472751

CALCULATED PROPERTIES

• Acid pKa: 14.579172
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8356685
• LogD (pH = 7.4): -0.8349329
• Log P: -0.8349235
• Molar Refractivity: 54.716 cm^3
• Polarizability: 21.822462 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Solid
• Melting Point: 189-191°C

DETAILS

Toronto Research Chemicals - B446650

A spin label.