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(3S,4S)-3-Aminotetrahydro-2H-Pyran-4-Ol
CAS: 1240390-32-2 | C5H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1240390-32-2
Molecular Formula:
C5H11NO2
Molecular Weight:
117.14799999999998 g/mol
Names and Synonyms:
(3S,4S)-3-Aminotetrahydro-2H-Pyran-4-Ol
(3S,4S)-3-Aminotetrahydro-2H-pyran-4-ol
(3S,4S)-3-Aminotetrahydro-2H-pyran-4-ol
2-Amino-1,5-anhydro-2,4-dideoxy-L-threo-pentitol
L-threo-Pentitol, 2-amino-1,5-anhydro-2,4-dideoxy-
Identifiers:
SMILES:
N[C@H]1COCC[C@@H]1O
InChI:
InChI=1S/C5H11NO2/c6-4-3-8-2-1-5(4)7/h4-5,7H,1-3,6H2/t4-,5-/m0/s1
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 | 117.14799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.078978592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 55.480000000000004 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.9051000000000005 | RDKit |
| molecular_mass | 117.15 g/mol | Legacy Database |
| cas-canonical-smile | OC1CCOCC1N None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NO2/c6-4-3-8-2-1-5(4)7/h4-5,7H,1-3,6H2/t4-,5-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=KUCSFTQJADYIQH-WHFBIAKZSA-N None | Legacy Database |
| cas-name | (3S,4S)-3-Aminotetrahydro-2H-pyran-4-ol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.418199999999988 | RDKit |
