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Chemical Product CAS:56-12-24-Aminobutyric Acid

CAS:56-12-2
4-Aminobutyric Acid

  • CAS No:

    56-12-2
  • Name:

    4-Aminobutyric Acid
  • Molecular Formula:

    C4H9NO2
  • Molecular Weight:

    103.1198
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4-Aminobutyric Acid ( CASNO:56-12-2 )

Identification and Related Records
Name:
4-Aminobutyric Acid
CAS Registry number:
56-12-2
Synonyms:
Butyricacid, 4-amino- (7CI,8CI)
3-Carboxypropylamine
4-Aminobutanoic acid
4-Aminobutyric acid
Aminalon
GABA
Gaballon
Gamarex
Gammalon
Gammalone
Gammar
Gammasol
Mielogen
Mielomade
NSC 27418
NSC 32044
NSC 45460
NSC51295
Oryza GABA Extract HC 90
Pharma-GABA 20S
Pharmagaba
Pharmagaba 20
Pharmagaba 20D
Piperidic acid
Piperidinic acid
g-Aminobutanoic acid
g-Aminobutyric acid
w-Aminobutyric acid
γ-aminobutyric acid
EINECS(EC#):
200-258-6
Molecular Formula:
C4H9NO2
Molecular Weight:
103.1198
Inchi:
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
InChIKey:
BTCSSZJGUNDROE-UHFFFAOYSA-N
Canonical SMILES:
C(CC(=O)O)CN
Chemical and Physical Properties
Appearance:
white to off-white solid
Density:
1.110 ± 0.06 g/cm3
Melting Point:
195-204℃
Boiling Point:
248oC at 760 mmHg
Refractive Index:
1.465
Flash Point:
103.8 oC
Water:
SOLUBLE
Solubilities:
Stability:
Stable under normal temperatures and pressures.
HS Code:
29224995
Storage temp:
Store at RT.
Computed Properties:
Molecular Weight:103.11976 [g/mol]
Molecular Formula:C4H9NO2
XLogP3:-3.2
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:3
Exact Mass:103.063329
MonoIsotopic Mass:103.063329
Topological Polar Surface Area:63.3
Heavy Atom Count:7
Formal Charge:0
Complexity:62.7
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.4
CID Conformer Count:20
Safety and Handling
Hazard Codes:
Xi:Irritant
Risk Statements:
R36/37/38
Safety Statements:
S26;S36
Hazard Note:
Irritant
Specification:
The?IUPAC name of this chemical is?4-aminobutanoic acid. With the?CAS registry number 56-12-2,?it is also named as Gammalone.?The product's categorie are?pharmaceutical raw materials; starting raw materials & intermediates; amino acids; biochemistry; non-proteinorganic amino acids; omega-aminocarboxylic acids; omega-functional alkanols, carboxylic acids, amines & halides; amino acids; food additives; GABA. It is?white microcrystalline powder?which is?easily soluble in water, slightly soluble in hot ethanol, insoluble in cold ethanol, ether and benzene. Additionally, this chemical is sealed in the container and stored in the cool and dry place. The other characteristics of this product can be summarized as:?(1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 3; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 4; (8)Index of Refraction: 1.465; (9)Molar Refractivity: 25.68 cm3; (10)Molar Volume: 92.866 cm3; (11)Polarizability: 10.18×10-24 cm3; (12)Surface Tension: 46.208 dyne/cm; (13)Enthalpy of Vaporization: 53.425 kJ/mol; (14)Boiling Point: 247.985 °C at 760 mmHg; (15)Vapour Pressure: 0.008 mmHg at 25°C; (16)Rotatable Bond Count: 3; (17)Exact Mass: 103.063329; (18)MonoIsotopic Mass: 103.063329; (19)Topological Polar Surface Area: 63.3; (20)Heavy Atom Count: 7; (21)Complexity: 62.7. Preparation of 4-Aminobutyric acid:?It can be obtained by the?ring opening of?pyrrolidone. Digested?quick lime to?lime milk with distilled water,?suction into the hydrolysis reactor,?adding pyrrolidone, heating to 125-130 °C and the?reaction pressure?is maintained at 0.29MPa. Reacting above 10-14h at this temperature. After the reaction, cooling?to 30 °C, filtered, and washed?by distilled water. Adding ammonium bicarbonate to filtrate until no calcium ion detection. Adding?activated carbon?to decolorize?30min at 80 °C.?Evaporated to precipitate crystals at?60 °C. Adding?ethanol, cooling, filtration and?drying, then we can get the product. The?yield?is 85%. Uses of 4-Aminobutyric acid:?It is not only used as pharmaceutical intermediate, but also used in?biochemical research.?And it has effect of lowering blood lipids that can be used in the treatment and prevention of various types of hepatic coma.?In addition,?it reacts with phthalic acid anhydride to get 4-phthalimido-butyric acid.?This reaction needs reagent?Et3N and solvent?toluene?by heating. The reaction time is?2 hours. The yield is 82%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed,?but also irritating to eyes, respiratory system and skin.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing. People can use the following data to convert to the molecule structure.
1. SMILES:C(CC(=O)O)CN
2.?InChI:InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)?
3.?InChIKey:BTCSSZJGUNDROE-UHFFFAOYAC The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 5gm/kg (5000mg/kg) ? Russian Pharmacology and Toxicology Vol. 47, Pg. 205, 1984.
mouse LD50 intraperitoneal 4950mg/kg (4950mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Archivum Immunologiae et Therapiae Experimentalis. Vol. 13, Pg. 70, 1965.
?
mouse LD50 intravenous 2748mg/kg (2748mg/kg) ? Archives Internationales de Pharmacodynamie et de Therapie. Vol. 145, Pg. 233, 1963.
mouse LD50 oral 12680mg/kg (12680mg/kg) ? Yakugaku Zasshi. Journal of Pharmacy. Vol. 85, Pg. 463, 1965.
mouse LD50 subcutaneous 9210mg/kg (9210mg/kg) ? Yakugaku Zasshi. Journal of Pharmacy. Vol. 85, Pg. 463, 1965.
mouse LD50 unreported 7230mg/kg (7230mg/kg) ? Bitamin. Vol. 25, Pg. 297, 1962.
rabbit LDLo intravenous 2400mg/kg (2400mg/kg) ? Archivum Immunologiae et Therapiae Experimentalis. Vol. 13, Pg. 70, 1965.
rat LD50 intraperitoneal 5400mg/kg (5400mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Archivum Immunologiae et Therapiae Experimentalis. Vol. 13, Pg. 70, 1965.
?
rat LD50 intravenous > 5gm/kg (5000mg/kg) ? United States Patent Document. Vol. #3380887,
rat LDLo intracrebral 18mg/kg (18mg/kg) ? Biochemical Pharmacology. Vol. 14, Pg. 1901, 1965.
Report:
Reported in EPA TSCA Inventory.
Biomedical Effects and Toxicity
Biological Activity:
Endogenous inhibitory neurotransmitter.
Pharmacological Action:
- Substances used for their pharmacological actions on GABAergic systems. GABAergic agents include agonists, antagonists, degradation or uptake inhibitors, depleters, precursors, and modulators of receptor function.
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