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

Iupac Name：tert-butyl 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

Molecular Weight：269.341

Modify Date.: 2022-11-07 22:14

Introduction: Atorvastatin Intermediate (4R,6R)-tert-Butyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetateSupplier View more+

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1. Names and Identifiers

1.1 Name: (4R,6R)-tert-Butyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate
1.2 Synonyms: (4R,3R)-TERT-BUTYL-6-CYANOMETHYL-2,2-DIMETHYL-1,3-DIOXANE-4-ACETATE (4R,6R)-6-Cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid tert-Butyl Ester (4R,6R)-T-BUTYL-6-CYANOMETHYL-2,2-DIMETHYL-1,3-DIOXANE-4-ACETATE (4R,CIS)-1,1-DIMETHYLETHYL-6-CYANOMETHYL-2,2-DIMETHYL-1,3-DIOXANE-4-ACETATE (4R-cis)-1,1-Dimethylethyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate (4R-CIS)-1,1-DIMETHYLETHYL-6-CYANOMETHYL-2,2-DIMETHYL-1,3-DIOXANE-4-ACETATE (ATS-8) 1,3-Dioxane-4-acetic acid, 6-(cyanomethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)- 2-Methyl-2-propanyl [(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate ATS-8 EINECS 425-780-3 MFCD03093958 tert-Butyl (4R,3R)-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate tert-Butyl (4R,6R)-6-CyanoMethyl-2,2-diMethyl-1,3-dioxane-4-acetate tert-Butyl [(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate tert-Butyl 6-cyanomethyl-2,2-dimethyl-1,3-dioxolane-4-acetate tert-Butyl-[(4R,6R)-6-(cyanmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetat TERT-BUTYL[(4R,6R)-6-CYANOMETHYL-2,2-DIMETHYL-1,3-DIOXAN-4-YL]ACETATE

1.3 CAS No.: 125971-94-0

1.4 CID: 2734287

1.5 EINECS(EC#): 603-105-5

1.6 Molecular Formula: C14H23NO4 (isomer)

1.7 Inchi: InChI=1S/C14H23NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6,8-9H2,1-5H3/t10-,11-/m1/s1

1.8 InChkey: DPNRMEJBKMQHMC-GHMZBOCLSA-N

1.9 Canonical Smiles: CC1(OC(CC(O1)CC(=O)OC(C)(C)C)CC#N)C

1.10 Isomers Smiles: CC1(O[C@@H](C[C@@H](O1)CC(=O)OC(C)(C)C)CC#N)C

2. Properties

2.1 Density: 1.016

2.1 Melting point: 65-70℃

2.1 Boiling point: 364.1 °C at 760 mmHg

2.1 Refractive index: 1.439

2.1 Flash Point: 159.2 °C

2.1 Precise Quality: 269.16300

2.1 PSA: 68.55000

2.1 logP: 2.54208

2.1 Appearance: white to light yellow crystal powder

2.2 Chemical Properties: white to light yellow crystal powde

2.3 StorageTemp: Sealed in dry,2-8°C

3. Use and Manufacturing

3.1 Usage: Atorvastatin Intermediate (4R,6R)-tert-Butyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetateSupplier

4. Safety and Handling

4.1 Risk Statements: S24/25

4.1 Safety Statements: S24/25

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 3

4.1 Safety: Safety Statements: 24/25?
S24/25: Avoid contact with skin and eyes
WGK Germany: 3

4.2 Specification: ?1,3-Dioxane-4-aceticacid, 6-(cyanomethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)- (CAS NO.125971-94-0) is also called as (4R,6R)-t-butyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate ; (4R,6R)-tert-butyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate ; (4R,cis)-1,1-dimethylethyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate ; (4R,3R)-tert-butyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate ; tert-butyl (4R,3R)-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate ; tert-butyl[(4R,6R)-6-cyanomethyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate ; (4R-cis)-1,1-dimethylethyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate (ats-8) ;?tert-butyl 2-[(4R,6S)-6-(cyanomethyl)-5,5-dimethyl-1,3-dioxan-4-yl]acetate .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	H413 May cause long lasting harmful effects to aquatic life
Precautionary statement(s)
Prevention	P273 Avoid release to the environment.
Response	none
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

125971-94-0Total: 20 Synthesis Route

477541-55-2

125971-94-0 250 Suppliers

Literatures:
Tetrahedron Letters, , vol. 33, # 17 p. 2279 - 2282
Yield: null

141942-83-8

125971-94-0 250 Suppliers

Literatures:
Tetrahedron Letters, , vol. 33, # 17 p. 2279 - 2282
Yield: null

105876-27-5

125971-94-0 250 Suppliers

Literatures:
Tetrahedron Letters, , vol. 33, # 17 p. 2279 - 2282
Yield: null

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7. Precursor and Product

precursor:

7397-46-8

125971-93-9

848644-99-5

124655-09-0

125971-92-8

154026-94-5

104197-11-7

75-65-0

773837-37-9

141942-87-2

141942-82-7

141942-88-3

141942-83-8

141942-84-9

141942-89-4

477541-55-2

150942-98-6

791115-48-5

125988-01-4

141942-85-0

77-76-9

141942-86-1

105876-27-5

View all

product :

134395-00-9

125971-95-1

134523-03-8

134523-01-6

8. Other Information

8.0 Chemical Properties: white to light yellow crystal powde

8.1 Uses: Atorvastatin Intermediate

8.2 Uses: (4R,6R)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester is an intermediate of Atorvastatin (A791750, Ca salt), a selective, competitive HMG-CoA reductase . Atorvastatin is the only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglyceinhibitorrides in patients with hypercholesterolemia.

9. Computational chemical data

Molecular Weight: 269.341g/mol
Molecular Formula: C₁₄H₂₃NO₄
Compound Is Canonicalized: True
XLogP3-AA: 1.4
Exact Mass: 269.16270821
Monoisotopic Mass: 269.16270821
Complexity: 375
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 68.6
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: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAAAAAADFShgAICCAAABAAYBACQCAAAAAAAAAAAAAEAAAAQgBYAAAAiAAAFIAAEAAmI7CzAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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11. Realated Product Infomation

186508-95-2 (4S,6R)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid tert-Butyl Ester

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

196085-85-5 (4S-cis)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester

125995-13-3 (4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

154026-95-6 tert-Butyl (4R-cis)-6-[(acetyloxy)methyl]-2,2-dimethyl-1,3-dioxane-4-acetate

120225-74-3 tert-Butyl 4-(Cyanomethyl)cinnamate

154026-94-5 (4R-cis)-6-Chloromethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid tert-Butyl Ester

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