tert-butyl 2-((4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate - CAS 125971-94-0
Catalog: |
BB006284 |
Product Name: |
tert-butyl 2-((4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate |
CAS: |
125971-94-0 |
Synonyms: |
tert-Butyl (4R,6R)-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate; (4R,6R)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester; 6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-Dimethylethyl Ester, (4R-cis)- |
IUPAC Name: | tert-butyl 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate |
Description: | tert-butyl 2-((4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate is the impuritiy of Atorvastatin, a selective, competitive HMG-CoA reductase inhibitor. |
Molecular Weight: | 269.34 |
Molecular Formula: | C14H23NO4 |
Canonical SMILES: | CC1(OC(CC(O1)CC(=O)OC(C)(C)C)CC#N)C |
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 |
InChI Key: | DPNRMEJBKMQHMC-GHMZBOCLSA-N |
Boiling Point: | 364.1±17.0 °C at 760 mmHg |
Melting Point: | 112-113°C |
Density: | 1.0±0.1 g/cm3 |
Solubility: | Soluble in Chloroform, Ethyl Acetate, DMSO |
Appearance: | White to Off-white Solid |
Storage: | Store at -20°C |
LogP: | 2.54208 |
GHS Hazard Statement: | H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | 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 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-109503542-B | Atorvastatin calcium intermediate and preparation method and application thereof | 20190104 |
WO-2020016903-A1 | An improved and commercially viable process for preparation of pyrrole derivatives with improved impurity profile & minimisation of unit operations. | 20180718 |
CN-104561142-A | Biosynthesis method of (R)-3-hydroxy glutaric acid monoester | 20131025 |
CN-103409402-A | Aldolase mutant | 20130828 |
EP-2327682-A1 | Use of amphiphilic compounds for controlled crystallization of statins and statin intermediates | 20091029 |
Complexity: | 375 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 2 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 269.16270821 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 269.16270821 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 68.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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