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2763-96-4 molecular structure
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5-(aminomethyl)-1,2-oxazol-3-ol

ChemBase ID: 174865
Molecular Formular: C4H6N2O2
Molecular Mass: 114.10264
Monoisotopic Mass: 114.04292744
SMILES and InChIs

SMILES:
c1c(onc1O)CN
Canonical SMILES:
NCc1cc(no1)O
InChI:
InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)
InChIKey:
ZJQHPWUVQPJPQT-UHFFFAOYSA-N

Cite this record

CBID:174865 http://www.chembase.cn/molecule-174865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(aminomethyl)-1,2-oxazol-3-ol
IUPAC Traditional name
muscimol
Synonyms
5-Aminomethyl-3-hydroxyisoxazole
5-(Aminomethyl)-3(2H)-isoxazolone
Agarin
Agarine
NSC 333569
Pantherine
Muscimol
CAS Number
2763-96-4
PubChem SID
164230775
PubChem CID
4266

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M815000 external link Add to cart
PubChem 4266 external link
Data Source Data ID Price
TRC
M815000 external link Add to cart Please log in.
Data Source Data ID
PubChem 4266 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.7831507  H Acceptors
H Donor LogD (pH = 5.5) -0.977992 
LogD (pH = 7.4) -0.77039915  Log P -0.65293354 
Molar Refractivity 28.1453 cm3 Polarizability 10.367029 Å3
Polar Surface Area 72.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White to Beige Solid expand Show data source
Melting Point
>146°C (dec.) expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Hygroscopic, Store in Freezer at -20°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M815000 external link
A potent but toxic structural analogue of g-aminobutyric acid (GABA), with a zwitterionic structure that can cross the blood-brain barrier.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Smart, T., et al.: Br. J. Pharmacol., 103, 1837 (1991)
  • • Holden, J., et al.: J. Biol. Chem., 277, 18785 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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