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

1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate structure

CAS No:
125971-94-0
Formula:
C14H23NO4
Chemical Name:
1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate
Synonyms:
1,3-Dioxane-4-acetic acid,6-(cyanomethyl)-2,2-dimethyl-,1,1-dimethylethyl ester,(4R,6R)-;1,3-Dioxane-4-acetic acid,6-(cyanomethyl)-2,2-dimethyl-,1,1-dimethylethyl ester,(4R-cis)-;1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate;(6R-Cyanomethyl-2,2-dimethyl-[1,3]dioxan-4R-yl)acetic acid tert-butyl ester;((4R,6R)-6-(Cyanomethyl)-2,2-dimethyl-[1,3]dioxan-4-yl)acetic acid tert-butyl ester
Categories:
Chemical Reagents > Organic Reagents

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Description

white to light yellow crystal powde

1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate Basic Attributes

Molecular Weight：

269.34

Exact Mass：

269.34

EC Number：

425-780-3

UNII：

UW4BC1SFB0

DSSTox ID：

DTXSID60370195

HScode：

29329990

Characteristics

PSA：

68.6

XLogP3：

1.4

Appearance：

white to light yellow crystal powder

Density：

1.016±0.06 g/cm3(Predicted)

Melting Point：

65-69 °C(lit.)

Boiling Point：

364.1±17.0 °C(Predicted)

Flash Point：

159.2±11.2 °C

Refractive Index：

1.440

Vapor Pressure：

1.73E-05mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

safety instructions：

24/25

Precautionary statement(s)：

P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate Use and Manufacturing

Used as a drug intermediate of atorvastatin; intermediate of atorvastatin calcium

Computed Properties

Molecular Weight:269.34
XLogP3:1.4
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:5
Exact Mass:269.16270821
Monoisotopic Mass:269.16270821
Topological Polar Surface Area:68.6
Heavy Atom Count:19
Complexity:375
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Learn More Other Chemicals

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

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