5-(aminomethyl)-1,2-oxazol-3-ol hydrobromide

• ChemBase ID: 103415
• Molecular Formular: C4H7BrN2O2
• Molecular Mass: 195.01458
• Monoisotopic Mass: 193.96908947
• SMILES: Br.NCc1cc(O)no1
• Canonical SMILES: NCc1cc(no1)O.Br
• InChI: InChI=1S/C4H6N2O2.BrH/c5-2-3-1-4(7)6-8-3;/h1H,2,5H2,(H,6,7);1H
• InChIKey: OPZOJWHOZRKYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-1,2-oxazol-3-ol hydrobromide
• IUPAC Traditional name: muscimol hydrobromide
• Synonyms: Muscimol Hydrobromide; 5-Aminomethyl-3-isoxyzole hydrobromide; Agarin hydrobromide; 5-Aminomethyl-3-hydroxyisoxazole hydrobromide; 5-(Aminomethyl)-3-isoxazolol hydrobromide; 5-(Aminomethyl)-3(2H)-isoxazolone hydrobromide; MUSCIMOL; Muscimol hydrobromide

Database IDs

• CAS Number: 18174-72-6
• MDL Number: MFCD00055184
• PubChem SID: 24278168; 162090681
• PubChem CID: 205536

CALCULATED PROPERTIES

• Acid pKa: 5.7831507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.977992
• LogD (pH = 7.4): -0.77039915
• Log P: -0.65293354
• Molar Refractivity: 28.1453 cm^3
• Polarizability: 10.367029 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL; Methanol; Water
• Apperance: off-white to tan solid; Tan Solid
• Melting Point: 157-159°C; 184-185°C

Safety Information

• Storage Condition: -20°C Freezer; 2-8°C, Desiccate, Protect from light
• Storage Warning: Store in freezer at -20°C
• RTECS: NY3345000
• European Hazard Symbols: Toxic (T)
• UN Number: 1544; 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Australian Hazchem: 2XE
• Risk Statements: 25; R:25
• Safety Statements: 22-36/37/39-45; S:28-36/37/39-45-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1544 6.1/PG 2
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... GABRA1(2554), GABRA2(2555), GABRA3(2556), GABRA4(2557), GABRA5(2558), GABRA6(2559), GABRB1(2560), GABRB2(2561), GABRB3(2562)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

MP Biomedicals - 02151720

Hydrobromide GABA agonist, water soluble

Sigma Aldrich - G019

Biochem/physiol Actions
Muscimol hydrobromide is a GABAA receptor agonist.

Toronto Research Chemicals - M815010

A potent but toxic structural analogue of g-aminobutyric acid (GABA), with a zwitterionic structure that can cross the blood-brain barrier.