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60573-88-8 molecular structure
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2-amino-2-(3-hydroxy-1,2-oxazol-5-yl)acetic acid hydrate

ChemBase ID: 105437
Molecular Formular: C5H8N2O5
Molecular Mass: 176.12742
Monoisotopic Mass: 176.04332137
SMILES and InChIs

SMILES:
O.NC(C(=O)O)c1cc(O)no1
Canonical SMILES:
OC(=O)C(c1onc(c1)O)N.O
InChI:
InChI=1S/C5H6N2O4.H2O/c6-4(5(9)10)2-1-3(8)7-11-2;/h1,4H,6H2,(H,7,8)(H,9,10);1H2
InChIKey:
QVKQQLYSTODTJN-UHFFFAOYSA-N

Cite this record

CBID:105437 http://www.chembase.cn/molecule-105437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(3-hydroxy-1,2-oxazol-5-yl)acetic acid hydrate
IUPAC Traditional name
ibotenic acid hydrate
Synonyms
alpha-Amino-3-Hydroxy-5-Isoxazoleacetic Acid
IBOTENIC ACID MONOHYDRATE
α-Amino-2,3-dihydro-3-oxo-5-isoxazoleacetic Acid Hydrate
α-Amino-3-hydroxy-5-isoxazoleacetic Acid Hydrate
(RS)-Ibotenic Acid Hydrate
(±)-Ibotenic Acid Hydrate
DL-Ibotenic Acid Hydrate
NSC 204850 Hydrate
CAS Number
60573-88-8
PubChem SID
162092507
PubChem CID
43362

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43362 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0035734  H Acceptors
H Donor LogD (pH = 5.5) -3.076398 
LogD (pH = 7.4) -4.668461  Log P -2.890777 
Molar Refractivity 33.9752 cm3 Polarizability 12.902424 Å3
Polar Surface Area 109.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
151-152°C expand Show data source
Storage Condition
-20°C, Desiccate expand Show data source
RTECS
NY2100000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
R:25 expand Show data source
Safety Statements
S:22-46-36/37/39 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
Purity
~95% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals TRC TRC
MP Biomedicals - 02190215 external link
Crystalline
Purity: ~95%
Used in study of the GABA-nergic system.
See: Muscimol
Toronto Research Chemicals - I124000 external link
Ibotenic acid is an excitatory amino acid receptor agonist. Ibotenic acid is a constituent of Amanita muscaria.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Nielsen, E., et al.: Neurochemistry, 45, 725 (1985)
  • • Knopfel, T., et al.: J. Med. Chem., 38, 1417 (1985)
  • • Krogsgaard-Larsen, P., et al.: Eur. J. Med. Chem., 31, 515 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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