Standard Compound Records

Database Entry: cq_10512

2D-Structure

3D-Structure

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Basic Information

Name:GABA methyl ester;Methyl 4-aminobutanoate;Methyl 4-aminobutyrate;Methyl gamma-aminobutyrate;4-aminobutanoic acid methyl ester;methyl 4-aminobutanoate
Synonyms:GABA methyl ester;Methyl 4-aminobutanoate;Methyl 4-aminobutyrate;Methyl gamma-aminobutyrate;4-aminobutanoic acid methyl ester;methyl 4-aminobutanoate;13031-60-2;3-04-00-01316 (Beilstein Handbook Reference);3251-07-8;4-Aminobutyric acid methyl ester;BRN 0635882;BUTYRIC ACID, 4-AMINO-, METHYL ESTER;Butanoic acid, 4-amino-, methyl ester (9CI)
Molecular Weight:117.14634
Formula:C5H11NO2
CAS:13031-60-2;3251-07-8
Isomeric SMILES:COC(=O)CCCN
Canonical SMILES:COC(=O)CCCN
InChI:InChI=1/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):6.62 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:161621
PubChem CID:18614
ChemIDplus:003251078
CHEBI:
HMDB:
PDB Component ID:|GVE|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|methyl_4_aminobutyrate|

NMR related

MMCD Experimental_NMR: expnmr_00179 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1161013,3,4,51151.9N_AN_AN_A
2O13716,1588N_AN_AN_AN_A
3C415913,12,1855173.0N_AN_AN_A
4O1261577N_AN_AN_AN_A
5C2181215,19,8,93330.7N_AN_AN_A
6C2191318,17,10,112228.4N_AN_AN_A
7C2171119,14,6,74441.4N_AN_AN_A
8N14817,1,266N_AN_AN_AN_A
9H3216N_AN_A3.67N_AN_AN_A
10H4216N_AN_A3.67N_AN_AN_A
11H5216N_AN_A3.67N_AN_AN_A
12H8418N_AN_A2.25N_AN_AN_A
13H9418N_AN_A2.25N_AN_AN_A
14H10519N_AN_A1.94N_AN_AN_A
15H11519N_AN_A1.94N_AN_AN_A
16H6317N_AN_A2.65N_AN_AN_A
17H7317N_AN_A2.65N_AN_AN_A
18H1114N_AN_A2.0N_AN_AN_A
19H2114N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:117.078978603
C13N14 Mass data:122.095752792
C12N15 Mass data:118.076013496
C13N15 Mass data:123.092787685

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:
Comments: