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125995-17-7 molecular structure
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2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

ChemBase ID: 160121
Molecular Formular: C10H19NO4
Molecular Mass: 217.26216
Monoisotopic Mass: 217.13140809
SMILES and InChIs

SMILES:
NCC[C@@H]1C[C@@H](OC(O1)(C)C)CC(=O)O
Canonical SMILES:
NCC[C@@H]1C[C@H](CC(=O)O)OC(O1)(C)C
InChI:
InChI=1S/C10H19NO4/c1-10(2)14-7(3-4-11)5-8(15-10)6-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m1/s1
InChIKey:
BNGGGQKEDABCQY-HTQZYQBOSA-N

Cite this record

CBID:160121 http://www.chembase.cn/molecule-160121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
IUPAC Traditional name
[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
Synonyms
(4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid
(4R,cis)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid
CAS Number
125995-17-7
PubChem SID
162254256
PubChem CID
11790629

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A608955 external link Add to cart
PubChem 11790629 external link
Data Source Data ID Price
TRC
A608955 external link Add to cart Please log in.
Data Source Data ID
PubChem 11790629 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.254644  H Acceptors
H Donor LogD (pH = 5.5) -2.6311197 
LogD (pH = 7.4) -2.6122913  Log P -2.61222 
Molar Refractivity 54.5656 cm3 Polarizability 21.906008 Å3
Polar Surface Area 81.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A608955 external link
(4R,cis)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetic acid is an intermediate for Atorvastatin (A791750).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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