CAS 125995-13-3 (4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate (HCID 2734288)

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Basic information

CAS: 125995-13-3
Standard SMILES: CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1
InChIKey: HWSHVKNLMBMKSR-GHMZBOCLSA-N
Molecular formula: C14H27NO4
Average molar mass: 273.37 g/mol

Names & identifiers

Preferred name: (4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate
IUPAC: tert-butyl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
English name: (4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate
Molecular formula: C14H27NO4
Molecular weight: 273.37

Names & synonyms

(4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate1,1-Dimethylethyl (4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetateRefChem:403345603-112-3125995-13-3Tert-butyl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetateMFCD07369252(4R,CIS)-1,1-DIMETHYLETHYL-6-AMINOETHYL-2,2-DIMETHYL-1,3-DIOXANE-4-ACETATEtert-Butyl 2-((4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate(4R,6R)-t-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate1,3-Dioxane-4-acetic acid, 6-(2-aminoethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-(4r-cis)-1,1-dimethylethyl 6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

Show more names

ATS-92-diMethyl-1Atorvastatin A93-dioxane-4-acetateAtorvastatin Impurity ⅡAtorvastatin calcium-10Atorvastatin Impurity Ⅱ

Atorvastatin Impurity 83R3QE8JH2KSSCHEMBL916725Atorvastatin Impurity cent centTERT-BUTYL(4R,6R)-2-[6-(2-AMINOETHYL)-2,2-DIMETHYL-1,3-DIOXAN-4-YL]ACETATEAKOS015894231CS-W003388DS-10700

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 70.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 309

Physicochemical properties

Boiling point: 339.8 · 339.8±17.0 °C(Predicted)
Density: 0.992 · 0.992±0.06 g/cm3(Predicted)
refractive index: 1.454 · 1.454-1.456
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Chloroform
pka: 9.8 · 9.80±0.10(Predicted)
form: Viscous Liquid
color: Light yellow to green or light blue
λmax: 204 nm · 204nm(EtOH)(lit.)
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
SMILES: O1[C@H](CCN)C[C@H](CC(OC(C)(C)C)=O)OC1(C)C
CAS DataBase Reference: 125995 · 125995-13-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)

Safety data

hs_code: 29153900
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 3 items

Description(4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate is an impurity of Atorvastatin. Atorvastatin is a drug used to lower cholesterol levels in the blood. It belongs to a class of drugs called HMG-CoA reductase inhibitors, and it works by blocking an enzyme that plays a role in the production of cholesterol.

Uses(4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate is an useful synthetic intermediate.

UsesAn impurity of Atorvastatin (A791750).