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56-12-2 molecular structure
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4-aminobutanoic acid

ChemBase ID: 2261
Molecular Formular: C4H9NO2
Molecular Mass: 103.11976
Monoisotopic Mass: 103.06332853
SMILES and InChIs

SMILES:
NCCCC(=O)O
Canonical SMILES:
NCCCC(=O)O
InChI:
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
InChIKey:
BTCSSZJGUNDROE-UHFFFAOYSA-N

Cite this record

CBID:2261 http://www.chembase.cn/molecule-2261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-aminobutanoic acid
IUPAC Traditional name
gamma(amino)-butyric acid
Synonyms
4-Aminobutanoic Αcid
3-Carboxypropylamine
4-Aminobutyric Acid
Aminalon
Gaballon
Gamarex
Gammalon
Gammalone
Gammar
Gammasol
Mielogen
Mielomade
NSC 27418
NSC 32044
NSC 45460
NSC 51295
Oryza GABA Extract HC 90
Pharma-GABA 20S
Pharmagaba
Pharmagaba 20
Pharmagaba 20D
γ-Aminobutanoic acid
ω-Aminobutyric Acid
γ-Aminobutyric Acid
gamma-Aminobutyric acid
4-Aminobutyric acid
γ-Aminobutyric acid
γ-Aminobutyric acid-carboxy-14C
Piperidinic acid
Gamma(Amino)-Butyric Acid
4-Aminobutyric acid
GABA
4-Aminobutanoic acid
Piperidic acid
γ-AMINO-n-BUTYRIC ACID
4-aminobutanoic acid
DL-γ-AMINO-n-BUTYRIC ACID
Gamma-Aminobutyric acid
4-氨基丁酸
4-氨基丁酸
哌啶酸
氨酪酸
γ-氨基丁酸
CAS Number
56-12-2
763-94-0
EC Number
200-258-6
MDL Number
MFCD00135437
MFCD00008226
Beilstein Number
906818
Merck Index
14430
PubChem SID
24891240
24891025
46507841
160965714
24278167
PubChem CID
119
CHEBI ID
16865
CHEMBL
96
Chemspider ID
116
DrugBank ID
DB02530
IUPHAR ligand ID
1067
KEGG ID
D00058
MeSH Name
gamma-Aminobutyric+Acid
Unique Ingredient Identifier
2ACZ6IPC6I
Wikipedia Title
Gamma-Aminobutyric_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 4.52785  H Acceptors
H Donor LogD (pH = 5.5) -2.92044 
LogD (pH = 7.4) -2.8853252  Log P -2.885677 
Molar Refractivity 25.4578 cm3 Polarizability 10.177998 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -2.99  LOG S 0.55 
Solubility (Water) 3.65e+02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.5 M at 20 °C, clear, colorless expand Show data source
H2O: soluble1 M at 20 °C, clear, colorless expand Show data source
soluble in water expand Show data source
Water expand Show data source
Apperance
aqueous ethanol solution expand Show data source
white microcrystalline powder expand Show data source
White Solid expand Show data source
Melting Point
195 °C (dec.)(lit.) expand Show data source
195°C expand Show data source
195°C (dec) expand Show data source
195(dec.)°C expand Show data source
196-198°C (dec.) expand Show data source
200-205 °C (dec.) expand Show data source
203.7°C expand Show data source
ca 195°C dec. expand Show data source
Boiling Point
247.9°C expand Show data source
sublimes >300°C expand Show data source
Density
0.96 g/ml expand Show data source
1.11 g/mL expand Show data source
Absorption Wavelength
λ: 260 nm Amax: ≤0.15 expand Show data source
λ: 280 nm Amax: ≤0.12 expand Show data source
pKa
4.23 (carboxyl), 10.43 (amino) expand Show data source
pH
6.0-8.0 (25 °C, 1 M in H2O) expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
ES6300000 expand Show data source
European Hazard Symbols
R expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2910 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
- expand Show data source
2 expand Show data source
3 expand Show data source
Hazard Class
7 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
26-36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Main Hazard
Irritant, Harmful expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 2910 7 expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... GABBR1(2550), GABBR2(9568), GABRA1(2554), GABRA2(2555), GABRA3(2556), GABRA4(2557), GABRA5(2558), GABRA6(2559), GABRB1(2560), GABRB2(2561), GABRB3(2562), SLC6A1(6529), SLC6A11(6538), SLC6A12(6539)rat ... Gabbr1(81657), Gabra1(29705), Gabra2(29706), Gabrb2(25451), Gabrg2(29709), Slc6a1(79212), Slc6a12(50676) expand Show data source
human ... SLC6A1(6529), SLC6A11(6538), SLC6A12(6539)rat ... Gabra1(29705), Gabra2(29706), Olr1750(294204), Slc6a1(79212), Slc6a12(50676) expand Show data source
Purity
~99% expand Show data source
≥98% (Radiochemical Purity) expand Show data source
≥98.0% (NT) expand Show data source
≥99% expand Show data source
≥99.0% (NT) expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Ignition Residue
<0.1% expand Show data source
≤0.05% expand Show data source
Impurities
<0.0005% Phosphorus (P) expand Show data source
<0.1% Insoluble matter expand Show data source
insoluble matter, passes filter test expand Show data source
Cation Traces
Al: <0.0005% expand Show data source
Al: ≤5 mg/kg expand Show data source
As: ≤0.1 mg/kg expand Show data source
Ba: ≤5 mg/kg expand Show data source
Bi: ≤5 mg/kg expand Show data source
Ca: <0.0005% expand Show data source
Ca: ≤10 mg/kg expand Show data source
Ca: ≤50 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Cd: ≤50 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Co: ≤50 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: <0.0005% expand Show data source
Cu: ≤5 mg/kg expand Show data source
Cu: ≤50 mg/kg expand Show data source
Fe: <0.0005% expand Show data source
Fe: ≤5 mg/kg expand Show data source
Fe: ≤50 mg/kg expand Show data source
K: <0.005% expand Show data source
K: ≤100 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Li: ≤5 mg/kg expand Show data source
Mg: <0.0005% expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Mo: ≤5 mg/kg expand Show data source
Na: <0.005% expand Show data source
Na: ≤100 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
NH4+: <0.05% expand Show data source
Ni: ≤5 mg/kg expand Show data source
Ni: ≤50 mg/kg expand Show data source
Pb: <0.001% expand Show data source
Pb: ≤5 mg/kg expand Show data source
Pb: ≤50 mg/kg expand Show data source
Sr: ≤5 mg/kg expand Show data source
Zn: <0.0005% expand Show data source
Zn: ≤5 mg/kg expand Show data source
Zn: ≤50 mg/kg expand Show data source
Antion Traces
chloride (Cl-): <0.04% expand Show data source
chloride (Cl-): ≤50 mg/kg expand Show data source
sulfate (SO42-): <0.05% expand Show data source
sulfate (SO42-): ≤50 mg/kg expand Show data source
Loss on Drying
≤0.2% loss on drying expand Show data source
Extent of Labeling
1-15 mCi per mmol expand Show data source
λ
1 M in H2O expand Show data source
Product Line
BioUltra expand Show data source
Linear Formula
H2N[CH2]314COOH expand Show data source
NH2(CH2)3COOH expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05207531 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02100278 external link
Crystalline
Purity: Approx. 99%
DrugBank - DB02530 external link
Item Information
Drug Groups experimental
Description The most common inhibitory neurotransmitter in the central nervous system. [PubChem]
Sigma Aldrich - A2129 external link
Biochem/physiol Actions
大脑中的主要抑制性神经递质;GABAA 和 GABAB 受体激动剂;增加 Cl- 的传导性。
Sigma Aldrich - A5835 external link
Biochem/physiol Actions
大脑中的主要抑制性神经递质;GABAA 和 GABAB 受体激动剂;增加 Cl- 的传导性。
包装
10 mg in autosmp vl
Sigma Aldrich - A7463 external link
包装
Combi-vial
Physical form
Aqueous solution containing 2% ethanol
Sigma Aldrich - A44401 external link
Biochem/physiol Actions
Major inhibitory neurotransmitter in brain; GABAA and GABAB receptor agonist; increases Cl- conductance.
Application
Important inhibitory neurotransmitter.1,2 Reacts with isothiocyanates to produce thioureas which have antifungal activity.3
Sigma Aldrich - 07239 external link
Biochem/physiol Actions
Major inhibitory neurotransmitter in brain; GABAA and GABAB receptor agonist; increases Cl- conductance.
Other Notes
Review - GABA: the road to neurotransmitter status1; Review: Activation and modulation of neuronal potassium channels by GABA2
Sigma Aldrich - 07240 external link
Application
Publ. 1984. Edited by Hanin, Israel. Raven: New York, N.Y.
Biochem/physiol Actions
Major inhibitory neurotransmitter in brain; GABAA and GABAB receptor agonist; increases Cl- conductance.
Toronto Research Chemicals - A602920 external link
An important inhibitory neurotransmitter. The foods contain γ-aminobutyric acid (GABA) at an amount that shows immediate effect of suppressing autonomic nerve activity related to blood pressure increase. Reacts with isothiocyanates to produce thioureas wh

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lowry, O., et al.: J. Biol. Chem., 193, 265 (1951)
  • • Gerlach, M., et al.: Brain Res., 741, 142 (1951)
  • • Choi, D., et al.: J Neurobiol 1992, 23, 1261
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PATENTS

PATENTS

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INTERNET

INTERNET

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