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| CAS No.: | 2552-55-8 |
|---|---|
| Name: | IBOTENIC ACID |
| Molecular Structure: | |
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|
|
| Formula: | C5H6N2O4 |
| Molecular Weight: | 158.114 |
| Synonyms: | 4-Isoxazoline-5-aceticacid, a-amino-3-oxo- (8CI);5-Isoxazoleacetic acid, a-amino-3-hydroxy- (7CI);(RS)-Ibotenic acid;DL-Ibotenic acid;NSC204850; |
| Density: | 1.622 g/cm3 |
| Melting Point: | 141-147 °C |
| Appearance: | White powder |
| Hazard Symbols: | T,Xn |
| Risk Codes: | 23/24/25-25-40 |
| Safety: | 45-38-36/37/39-28A-22-36 |
| PSA: | 109.58000 |
| LogP: | 0.16490 |
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Chemistry
IUPAC Name: 2-Amino-2-(3-oxo-1,2-oxazol-5-yl)acetic acid
Synonyms of Ibotenic acid (CAS NO.2552-55-8): 5-Isoxazoleacetic acid,a-amino-2,3-dihydro-3-oxo- ; Amanita muscaria ; alpha-Amino-2,3-dihydro-3-oxo-5-isoxazoleacetic acid ; 4-Isoxazoline-5-acetic acid, alpha-amino-3-oxo- (8CI)
CAS NO: 2552-55-8
Molecular Formula: C5H6N2O4
Molecular Weight: 158.1121
Molecular Structure: .png)
H bond acceptors: 6
H bond donors: 4
Freely Rotating Bonds: 3
Polar Surface Area: 59.08 Å2
Index of Refraction: 1.588
Molar Refractivity: 32.85 cm3
Molar Volume: 97.4 cm3
Surface Tension: 76.3 dyne/cm
Density: 1.621 g/cm3
Melting Point: 141-147 °C
Storage temp: -20°C
SMILES: O=C1/C=C(\ON1)C(C(=O)O)N
InChI: InChI=1/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)
InChIKey: IRJCBFDCFXCWGO-UHFFFAOYAQ
Std. InChI: InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)
Std. InChIKey: IRJCBFDCFXCWGO-UHFFFAOYSA-N
Product Categories: OXAZOLE;Plant Oils, Toxins, Phenolic Acids & Derivatives;Glutamate receptor;Glutamate
Uses
Ibotenic acid (CAS NO.2552-55-8) is a powerful neurotoxin ,thus it is used as a "brain-lesioning agent". When "injected" directly into the brains of mice and ratsand, Ibotenic acid has shown to be highly neurotoxic.
Production
Ibotenic acid is a chemical compound that is naturally occurring in the mushrooms Amanita muscaria and Amanita pantherina, among others. In 1960's, Ibotenic acid was originally isolated from Amanita ibotengutake in Japan.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 15mg/kg (15mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Arzneimittel-Forschung. Drug Research. Vol. 18, Pg. 311, 1968. |
| mouse | LD50 | oral | 38mg/kg (38mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Arzneimittel-Forschung. Drug Research. Vol. 18, Pg. 311, 1968. |
| rat | LD50 | intravenous | 42mg/kg (42mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Arzneimittel-Forschung. Drug Research. Vol. 18, Pg. 311, 1968. |
| rat | LD50 | oral | 129mg/kg (129mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Arzneimittel-Forschung. Drug Research. Vol. 18, Pg. 311, 1968. |
Safety Profile
Hazard Codes: 
T,
Xn
Risk Statements: 23/24/25-40
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.
R40: Limited evidence of a carcinogenic effect.
Safety Statements: 45-38-36/37/39-28-22
S22: Do not breathe dust.
S28: After contact with skin, wash immediately with plenty of soap-suds.
S38: In case of insufficient ventilation, wear suitable respiratory equipment.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: 1544
RTECS: NY2100000
HazardClass: 6.1(b)
PackingGroup: III
Specification
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.
Handling: Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage: Store in a tightly closed container. Deep freeze (below -20°C).