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(4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate structure
(4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate structure

(4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

Iupac Name:tert-butyl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CAS No.:125995-13-3
Molecular Weight:273.373
Introduction: An impurity of Atorvastatin (A791750). View more+
1. Names and Identifiers
1.1 Name
(4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate
1.2 Synonyms

(4R,6R)-Tert-Butyl-6-(2-Aminoe (4R,Cis)-1,1-diMethylethyl6-aMinoethyl (4R-cis)-1,1-dimethylethyl-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (4R-cis)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetic acid tertiary butyl ester (4R-cis)-6-Hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-dimethylethyl ester [(4R,6R)-6-(2-Amino-ethyl)-2,2-dimethyl-[1,3]dioxan-4-yl]-acetic acid tert-butyl ester 1,3-Dioxane-4-acetic acid, 6-(2-aminoethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)- 2-[(4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic Acid tert-Butyl Ester 2-diMethyl-1 2-Methyl-2-propanyl [(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate 3-dioxane-4-acetate 4R,6R)-tert-Butyl-6-(2-aMinoethyl)-2,2-diMethyl-1 6R)-tert-Butyl-6-(2-aMinoethyl)-2 Atorvastatin Intermediate 1 ATROVASTATIN INTERMEDIATES ATS-9 MFCD07369252 tert-butyl ((4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-yl)acetate tert-Butyl [(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate tert-butyl [(4R,6R)-6-aminoethyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate tert-butyl 2-((4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate tert-Butyl 2-[(4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate tert-Butyl 6-aminoethyl-2,2-dimethyl-1,3-dioxolane-4-acetate Tert-butyl[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1, 3-dioxan-4-yl]acetate

1.3 CAS No.
125995-13-3
1.4 CID
2734288
1.5 EINECS(EC#)
603-112-3
1.6 Molecular Formula
C14H27NO4 (isomer)
1.7 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
1.8 InChkey
HWSHVKNLMBMKSR-GHMZBOCLSA-N
1.9 Canonical Smiles
CC1(OC(CC(O1)CC(=O)OC(C)(C)C)CCN)C
1.10 Isomers Smiles
CC1(O[C@@H](C[C@@H](O1)CC(=O)OC(C)(C)C)CCN)C
2. Properties
3.1 Density
0.992
3.1 Boiling point
339.8°C at 760 mmHg
3.1 Refractive index
1.454-1.456
3.1 Flash Point
96.8°C
3.1 Vapour pressure
8.94E-05mmHg at 25°C
3.1 Precise Quality
273.19400
3.1 PSA
70.78000
3.1 logP
2.67750
3.1 Λmax
204nm(EtOH)(lit.)
3.2 Appearance
Light yellowish oily liquid
3.3 Chemical Properties
Colorless to light yellow liqui
3.4 Color/Form
Light yellow to green or light blue
3.5 pKa
9.80±0.10(Predicted)
3.6 StorageTemp
Refrigerator
3. Use and Manufacturing
4.1 Usage
An impurity of Atorvastatin (A791750).
4. Safety and Handling
5.1 Risk Statements
S24/25
5.1 Safety Statements
S24/25
5.1 Safety

Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes.

5.2 Specification

? (4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate?, its cas register number is 125995-13-3. It also can be called (4R-Cis)-1,1-Dimethylethyl-6-aminoethyl-2,2-dimethyl-1,3-dioxoane-4-acetate .It is a?colorless to light yellow liquid.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

7. Other Information
7.0 Chemical Properties
Colorless to light yellow liqui
7.1 Uses
An impurity of Atorvastatin (A791750).
7.2 Uses
An useful synthetic intermediate
8. Computational chemical data
  • Molecular Weight:273.373g/mol
  • Molecular Formula:C14H27NO4
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.1
  • Exact Mass:273.19400834
  • Monoisotopic Mass:273.19400834
  • Complexity:309
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:70.8
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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