Ibotenic acid

C5H6N2O4CAS 2552-55-8158.11 g/mol

Open in Covalent MOL file
H2NOHOOHNO
Carboxylic acidPhenolPrimary amine

Properties

Molecular formula
C5H6N2O4
Molar mass
158.11 g/mol
Exact mass
158.0328 Da
Melting point
151–152 °C (decomposes)
logP
-0.54Crippen estimate
Polar surface area
109.6 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
2

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
2552-55-8
SMILES
NC(C(=O)O)c1cc(O)no1
InChIKey
IRJCBFDCFXCWGO-UHFFFAOYSA-N
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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • 5-Isoxazoleacetic acid, α-amino-2,3-dihydro-3-oxo-
  • 4-Isoxazoline-5-acetic acid, α-amino-3-oxo-
  • 5-Isoxazoleacetic acid, α-amino-3-hydroxy-
  • α-Amino-2,3-dihydro-3-oxo-5-isoxazoleacetic acid
  • DL-Ibotenic acid
  • (RS)-Ibotenic acid
  • (±)-Ibotenic acid
  • NSC 204850
  • 2-Amino-2-(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetic acid
  • 2-Amino-2-(3-hydroxyisoxazol-5-yl)acetic acid
  • 2-Amino-2-(3-hydroxy-1,2-oxazol-5-yl)acetic acid

Work with Ibotenic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

D-P-Hydroxyphenylglycine22818-40-244 % similar Oxfenicine32462-30-944 % similar 4-Hydroxyphenylglycine938-97-644 % similar 2-Amino-2-(3-chlorophenyl)acetic acid7292-71-942 % similar Phenylglycine2835-06-541 % similar L-Phenylglycine2935-35-541 % similar DL-Phenylglycine69-91-041 % similar (-)-Phenylglycine875-74-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(2Z)-4-[(Aminocarbonyl)amino]-4-oxo-2-butenoic acid105-61-3 5-Hydantoinacetic acid5427-26-9 L-Dihydroorotic acid5988-19-2

Elsewhere

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