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947586-93-8 molecular structure
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tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

ChemBase ID: 164789
Molecular Formular: C14H27NO4
Molecular Mass: 273.36848
Monoisotopic Mass: 273.19400835
SMILES and InChIs

SMILES:
NCC[C@H]1C[C@@H](CC(=O)OC(C)(C)C)OC(O1)(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-/m0/s1
InChIKey:
HWSHVKNLMBMKSR-QWRGUYRKSA-N

Cite this record

CBID:164789 http://www.chembase.cn/molecule-164789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
IUPAC Traditional name
tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
Synonyms
(4S,6S)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester
[(4S,6S)-6-(2-Aminoethyl)-2,2-dimethyl[1,3]dioxan-4-yl]acetic Acid tert-Butyl Ester
(4S,cis)-1,1-Dimethylethyl-6-aminoethyl-2,2-dimethyl-1,3-dioxane-4-acetate
CAS Number
947586-93-8
PubChem SID
162258924
PubChem CID
18644844

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C497249 external link Add to cart
PubChem 18644844 external link
Data Source Data ID Price
TRC
C497249 external link Add to cart Please log in.
Data Source Data ID
PubChem 18644844 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1711822  LogD (pH = 7.4) -1.7035574 
Log P 0.8510651  Molar Refractivity 73.1403 cm3
Polarizability 29.479893 Å3 Polar Surface Area 70.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Light Brown Oil expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C497249 external link
An impurity of Atorvastatin.

REFERENCES

REFERENCES

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  • • Graul, A., et al.: Drugs Fut. 22, 956 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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