Back to Search
(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 Mass:
117.15 g/mol
Names and Synonyms:
(3S,4S)-3-Aminotetrahydro-2H-Pyran-4-Ol
L-threo-Pentitol, 2-amino-1,5-anhydro-2,4-dideoxy-
2-Amino-1,5-anhydro-2,4-dideoxy-L-threo-pentitol
(3S,4S)-3-Aminotetrahydro-2H-pyran-4-ol
(3S,4S)-3-Aminotetrahydro-2H-pyran-4-ol
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.14799999999998 g/mol | RDKit | |
| 117.078978592 g/mol | RDKit | |
| Canonical SMILES | OC1CCOCC1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2/c6-4-3-8-2-1-5(4)7/h4-5,7H,1-3,6H2/t4-,5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KUCSFTQJADYIQH-WHFBIAKZSA-N | CAS Common Chemistry |
| Name | (3S,4S)-3-Aminotetrahydro-2H-pyran-4-ol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.480000000000004 Ų | RDKit |
| LogP | -0.9051000000000005 | RDKit |
| Molar Refractivity | 29.418199999999988 | RDKit |
