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Gaboxadol
CAS: 64603-91-4 | C6H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64603-91-4
Molecular Formula:
C6H8N2O2
Molecular Weight:
140.142 g/mol
Names and Synonyms:
Gaboxadol
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
Gaboxadol
Lu 02-030
2H,3H,4H,5H,6H,7H-[1,2]Oxazolo[5,4-c]pyridin-3-one
Identifiers:
SMILES:
Oc1noc2c1CCNC2
InChI:
InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.142 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.058577496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.290000000000006 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.02590000000000009 | RDKit |
| molecular_mass | 140.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NOC2=C1CCNC2 None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=ZXRVKCBLGJOCEE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Gaboxadol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.5785 | RDKit |
