Gaboxadol

C6H8N2O2CAS 64603-91-4140.14 g/mol

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NHOHNO
Secondary amine

Properties

Molecular formula
C6H8N2O2
Molar mass
140.14 g/mol
Exact mass
140.0586 Da
logP
-0.39Crippen estimate
Polar surface area
58.0 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
64603-91-4
SMILES
C1CNCC2=C1C(=O)NO2
InChIKey
ZXRVKCBLGJOCEE-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.90 (br s, 1H), 3.68 (s, 2H), 2.97 (t, J = 7.0 Hz, 2H), 2.33 (t, J = 7.0 Hz, 2H), 1.20 (br s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.5, 158.8, 96.4, 50.7, 43.3, 26.1.
[M + H]+
[M + H]+ Calcd for C6H9N2O2 141.0659
[M + Na]+
[M + Na]+ Calcd for C6H8N2NaO2 163.0478
[M − H]−
[M − H]− Calcd for C6H7N2O2 139.0513
Elemental analysis
Anal. Calcd for C6H8N2O2: C, 51.42; H, 5.75; N, 19.99.

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Names and synonyms

6 names
  • Isoxazolo[5,4-c]pyridin-3(2H)-one, 4,5,6,7-tetrahydro-
  • 4,5,6,7-Tetrahydroisoxazolo[5,4-c]pyridin-3(2H)-one
  • THIP
  • 4,5,6,7-Tetrahydroisoxazolo[5,4-c]pyridin-3-ol
  • Lu 02-030
  • 2H,3H,4H,5H,6H,7H-[1,2]Oxazolo[5,4-c]pyridin-3-one

Work with Gaboxadol

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

Same formula

3,5-Dimethyl-1H-pyrazole-4-carboxylic acid113808-86-9 4,6-Diaminoresorcinol15791-87-4 Methyl 1-methyl-1H-imidazole-5-carboxylate17289-20-2 Methyl 1-methyl-1H-pyrazole-3-carboxylate17827-61-1 3-Imidazol-1-yl-propionic acid18999-45-6 Ethyl imidazole-4-carboxylate23785-21-9 5,6-Dimethyluracil26305-13-5 Ethyl 1H-imidazole-2-carboxylate33543-78-1

Elsewhere

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