gamma-Aminobutyric acid ethyl ester
PubChem CID
23365
Structure
Molecular Formula
Synonyms
- ethyl 4-aminobutanoate
- 5959-36-4
- Ethyl 4-aminobutyrate
- Butanoic acid, 4-amino-, ethyl ester
- 4-Aminobutyric acid ethyl ester
Molecular Weight
131.17 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-18
Chemical Structure Depiction
ethyl 4-aminobutanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C6H13NO2/c1-2-9-6(8)4-3-5-7/h2-5,7H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
MAFQLJCYFMKEJJ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCOC(=O)CCCN
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C6H13NO2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- ethyl 4-aminobutanoate
- 5959-36-4
- Ethyl 4-aminobutyrate
- Butanoic acid, 4-amino-, ethyl ester
- 4-Aminobutyric acid ethyl ester
- gamma-Aminobutyric acid ethyl ester
- Ethyl gamma-aminobutyrate
- 4-Aminobutanoic acid ethyl ester
- UNII-1BW5958A8H
- 1BW5958A8H
- bmse000973
- gamma-Aminobutyric acid ethyl ester [MI]
- DTXSID10208257
- ETHYL .GAMMA.-AMINOBUTYRATE
- NSC-40245
- NSC40245
- .GAMMA.-AMINOBUTYRIC ACID ETHYL ESTER
- .GAMMA.-AMINOBUTYRIC ACID ETHYL ESTER [MI]
- MFCD00175692
- ethyl4-aminobutanoate
- ethyl-4-aminobutyrate
- NCIStruc1_000047
- NCIStruc2_000247
- SCHEMBL208141
- CHEMBL1741856
- 4-amino-butyric acid ethyl ester
- DTXCID30130748
- MAFQLJCYFMKEJJ-UHFFFAOYSA-N
- 4-Amino-n-butyric acid ethyl ester
- NCI40245
- CCG-36562
- NCGC00013468
- AKOS017278378
- NCGC00013468-02
- NCGC00096583-01
- NCI60_003776
- DB-351537
- EN300-33964
- Q27252208
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
131.17 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-0.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
131.094628657 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
131.094628657 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
52.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
9
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
83.1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Basic pKa
9.7
Tested as SID 174499968 in AID 781327: https://pubchem.ncbi.nlm.nih.gov/bioassay/781327#sid=174499968
Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds. Pharm Res. 2014; 31(4):1082-95. DOI:10.1007/s11095-013-1232-z. PMID:24249037
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=MAFQLJCYFMKEJJ-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Ethyl 4-aminobutyratehttps://commonchemistry.cas.org/detail?cas_rn=5959-36-4
- ChemIDplusgamma-Aminobutyric acid ethyl esterhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0005959364ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxgamma-Aminobutyric acid ethyl esterhttps://comptox.epa.gov/dashboard/DTXSID10208257CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking.GAMMA.-AMINOBUTYRIC ACID ETHYL ESTERhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/1BW5958A8H
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- IUPAC Digitized pKa Dataset4-Amino-n-butyric acid ethyl esterhttps://github.com/IUPAC/Dissociation-Constants
- Japan Chemical Substance Dictionary (Nikkaji)
- Metabolomics WorkbenchEthyl 4-aminobutanoatehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=67686
- Springer Nature
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidataγ-aminobutyric acid ethyl esterhttps://www.wikidata.org/wiki/Q27252208
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403419070https://pubchem.ncbi.nlm.nih.gov/substance/403419070
CONTENTS