5-(aminomethyl)-2,3-dihydro-1,2-oxazol-3-one

• ChemBase ID: 105959
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: NCc1cc(=O)[nH]o1
• Canonical SMILES: NCc1cc(=O)[nH]o1
• InChI: InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)
• InChIKey: ZJQHPWUVQPJPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-2,3-dihydro-1,2-oxazol-3-one
• IUPAC Traditional name: muscimol
• Synonyms: 3-Hydroxy-5-aminomethyl-isoxazole; 5-Aminomethyl-3-hydroxy-isoxazole; 5-Aminomethyl-3-isoxazolol; Muscimol; 3-Hydroxy-5-aminomethylisoxazole; MUSCIMOL

Database IDs

• CAS Number: 18174-72-6; 2763-96-4
• EC Number: 220-430-4
• MDL Number: MFCD00057894
• Beilstein Number: 1618960
• PubChem SID: 24886040; 24896662; 162092640
• PubChem CID: 4266
• CHEMBL: 273481
• Chemspider ID: 4116
• Wikipedia Title: Muscimol

CALCULATED PROPERTIES

• Acid pKa: 5.8607235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6924314
• LogD (pH = 7.4): -2.1952262
• Log P: -2.2121048
• Molar Refractivity: 28.0972 cm^3
• Polarizability: 10.622675 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: slightly soluble in ethanol; very soluble in methanol; very soluble in water
• Apperance: white to off-white powder
• Melting Point: 176°C(Decomposes); 184 - 185°C

Safety Information

• Storage Condition: 0°C
• RTECS: NY3325000
• 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; R; S:28-29-36/37/39-45
• 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: H300
• GHS Precautionary statements: P264-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: rat ... Gabra2(29706)

Product Information

• Empirical Formula (Hill Notation): C4H6N2O2

DETAILS

MP Biomedicals - 02195336

Crystalline
Structural analog of γ-amino butyric acid. Functions as a GABA-agonist: a positive analog of thenatural transmitter, which can
activate GABA receptors in the brain.

Sigma Aldrich - M1523

Biochem/physiol Actions
GABAA receptor agonist.

Sigma Aldrich - 70015

Biochem/physiol Actions
GABAA receptor agonist.