2-(aminomethyl)-2,4,4-trimethyl-1,3-oxazolidin-3-ol

• ChemBase ID: 160303
• Molecular Formular: C7H16N2O2
• Molecular Mass: 160.21414
• Monoisotopic Mass: 160.12117776
• SMILES: C1OC(N(C1(C)C)O)(CN)C
• Canonical SMILES: NCC1(C)OCC(N1O)(C)C
• InChI: InChI=1S/C7H16N2O2/c1-6(2)5-11-7(3,4-8)9(6)10/h10H,4-5,8H2,1-3H3
• InChIKey: AXTKLNBRCPRICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-2,4,4-trimethyl-1,3-oxazolidin-3-ol
• IUPAC Traditional name: 2-(aminomethyl)-2,4,4-trimethyl-1,3-oxazolidin-3-ol
• Synonyms: 2-(Aminomethyl)-2,4,4-trimethyl-3-oxazolidinyloxy; 2-(Aminomethyl)-2-methyl Doxyl

Database IDs

• CAS Number: 663610-75-1
• PubChem SID: 162254438
• PubChem CID: 71313313

CALCULATED PROPERTIES

• Acid pKa: 14.469589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9350693
• LogD (pH = 7.4): -1.2889744
• Log P: -0.319118
• Molar Refractivity: 42.2987 cm^3
• Polarizability: 17.269913 Å^3
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A616945

Used in the synthesis of novel amphiphilic spin probes with the paramagnetic Doxyl group in the polar region.

REFERENCES

• Chignell, C., et al.: Spin Labeling, 2, 223 (1979)
• Strancar, J., et al.: J. Membr. Biol.,193, 15 (1979)
• Ilas, J., et al.: J. Med. Chem., 48, 2108 (1979)