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1207175-54-9 molecular structure
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ethyl 2-(3-aminooxetan-3-yl)acetate

ChemBase ID: 64077
Molecular Formular: C7H13NO3
Molecular Mass: 159.18302
Monoisotopic Mass: 159.08954328
SMILES and InChIs

SMILES:
C1(COC1)(N)CC(=O)OCC
Canonical SMILES:
CCOC(=O)CC1(N)COC1
InChI:
InChI=1S/C7H13NO3/c1-2-11-6(9)3-7(8)4-10-5-7/h2-5,8H2,1H3
InChIKey:
IOZAQTKXFQIWIH-UHFFFAOYSA-N

Cite this record

CBID:64077 http://www.chembase.cn/molecule-64077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(3-aminooxetan-3-yl)acetate
IUPAC Traditional name
ethyl 2-(3-aminooxetan-3-yl)acetate
Synonyms
Ethyl (3-amino-3-oxetanyl)acetate
Ethyl 2-(3-aminooxetan-3-yl)acetate
CAS Number
1207175-54-9
MDL Number
MFCD14586408
PubChem SID
162029816
PubChem CID
55280628

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 55280628 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.106952  LogD (pH = 7.4) -1.4191558 
Log P -0.64272547  Molar Refractivity 38.8548 cm3
Polarizability 15.927211 Å3 Polar Surface Area 61.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C7H13NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L500003 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Sales restrictions may apply.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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