1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate
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1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate
structure -
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CAS No:
125971-94-0
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Formula:
C14H23NO4
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Chemical Name:
1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate
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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:
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CAS No:
1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate Basic Attributes
269.34
269.34
425-780-3
UW4BC1SFB0
DTXSID60370195
29329990
Characteristics
68.6
1.4
white to light yellow crystal powder
1.016±0.06 g/cm3(Predicted)
65-69 °C(lit.)
364.1±17.0 °C(Predicted)
159.2±11.2 °C
1.440
1.73E-05mmHg at 25°C
Safety Information
NONH for all modes of transport
3
24/25
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
H302
|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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1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate
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