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274693-55-9 molecular structure
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2-{[(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-yl]oxy}ethan-1-ol

ChemBase ID: 160258
Molecular Formular: C10H19NO4
Molecular Mass: 217.26216
Monoisotopic Mass: 217.13140809
SMILES and InChIs

SMILES:
[C@H]12[C@H](OC(O1)(C)C)[C@H](C[C@H]2N)OCCO
Canonical SMILES:
OCCO[C@H]1C[C@H]([C@H]2[C@@H]1OC(O2)(C)C)N
InChI:
InChI=1S/C10H19NO4/c1-10(2)14-8-6(11)5-7(9(8)15-10)13-4-3-12/h6-9,12H,3-5,11H2,1-2H3/t6-,7+,8+,9-/m1/s1
InChIKey:
WNYYMPICYAOQAE-RYPBNFRJSA-N

Cite this record

CBID:160258 http://www.chembase.cn/molecule-160258.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-yl]oxy}ethan-1-ol
IUPAC Traditional name
2-{[(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy}ethanol
Synonyms
2-[[(3aR,4S,6R,6aS)-6-Aminotetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]oxy]ethanol
2-(((3aR,4S,6R,6aS)-6-Amino-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol
CAS Number
274693-55-9
MDL Number
MFCD19687251
PubChem SID
162254393
PubChem CID
9942596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9942596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.120408  H Acceptors
H Donor LogD (pH = 5.5) -3.910854 
LogD (pH = 7.4) -3.0627828  Log P -0.9128127 
Molar Refractivity 53.6234 cm3 Polarizability 21.975 Å3
Polar Surface Area 73.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A629930 external link
An intermediate in the preparation of orally active reversible P2Y12 receptor antagonist for prevention of thrombosis.

REFERENCES

REFERENCES

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  • • Springthorpe, B. et al.: Bioorg. Med. Chem. Lett., 17, 6013 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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