(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

Molecular Weight：273.373

Modify Date.: 2022-11-10 22:21

Introduction: An impurity of Atorvastatin (A791750). (4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate is an useful synthetic intermediate. View more+

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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

2.1 Density: 0.992

2.1 Boiling point: 339.8°C at 760 mmHg

2.1 Refractive index: 1.454-1.456

2.1 Flash Point: 96.8°C

2.1 Precise Quality: 273.19400

2.1 PSA: 70.78000

2.1 logP: 2.67750

2.1 Λmax: 204nm(EtOH)(lit.)

2.2 Appearance: Light yellowish oily liquid

2.3 Chemical Properties: Colorless to light yellow liqui

2.4 Color/Form: Light yellow to green or light blue

2.5 pKa: 9.80±0.10(Predicted)

2.6 StorageTemp: Refrigerator

3. Use and Manufacturing

3.1 Usage: An impurity of Atorvastatin (A791750).

4. Safety and Handling

4.1 Risk Statements: S24/25

4.1 Safety Statements: S24/25

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

4.2 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

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

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
CACTVS Substructure Key Fingerprint: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQAAAADFThgAYCCABABAAIAACQCAAAAAAAAAAAAIEAAAAQABYAgAAiAAAHMAAEAAGY/CzAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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10. Realated Product Infomation

191917-91-6 TERT-BUTYL(4R, 6R)-2-[6-(2-AMINOETHYL)-2,2-DIMETHYL-1,3-DIOXAN-4-YL]ACETATE

125971-86-0 tert-Butyl 2-((4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

222412-71-7 (4R-CIS)-1,1-DIMETHYLETHYL-6-AMINOETHYL-2,2-DIMETHYL-1,3-DIOXANE-4-ACETATE

947586-93-8 (4S,cis)-1,1-Dimethylethyl-6-aminoethyl-2,2-dimethyl-1,3-dioxane-4-acetate

1105067-89-7 (4S,trans)-1,1-Dimethylethyl-6-aminoethyl-2,2-dimethyl-1,3-dioxane-4-acetate

125971-94-0 (4R,6R)-tert-Butyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate

124752-23-4 tert-Butyl (4R-cis)-6-formaldehydel-2,2-dimethyl-1,3-dioxane-4-acetate

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