tert-butyl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase ID: 67087
• Molecular Formular: C14H27NO4
• Molecular Mass: 273.36848
• Monoisotopic Mass: 273.19400835
• SMILES: O1C(O[C@H](C[C@H]1CCN)CC(=O)OC(C)(C)C)(C)C
• Canonical SMILES: NCC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C
• InChI: InChI=1S/C14H27NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6-9,15H2,1-5H3/t10-,11-/m1/s1
• InChIKey: HWSHVKNLMBMKSR-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• Synonyms: (4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester; [(4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl[1,3]dioxan-4-yl]acetic Acid tert-Butyl Ester; (4R,cis)-1,1-Dimethylethyl-6-aminoethyl-2,2-dimethyl-1,3-dioxane-4-acetate; (4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

Database IDs

• CAS Number: 125995-13-3
• MDL Number: MFCD07369252
• PubChem SID: 162032823
• PubChem CID: 2734288

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1711822
• LogD (pH = 7.4): -1.7035574
• Log P: 0.8510651
• Molar Refractivity: 73.1403 cm^3
• Polarizability: 29.479893 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow-Greenish Liquid

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - C497250

An impurity of Atorvastatin (A791750).

REFERENCES

• Jones, P., et al.: Am. J. Cardiol., 81, 582 (1998)
• Rosenson, R., et al.: Am. J. Med., 116, 408 (1998)
• Tiwari, A., et al.: Expert Opin. Drug Saf., 5, 651 (1998)