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Molecule
(3S,4S)-3-Aminotetrahydro-2H-Pyran-4-Ol
CAS: 1240390-32-2 · C5H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1240390-32-2
- Molecular Formula
- C5H11NO2
- Molecular Mass
- 117.15 g/mol
Identifiers
CAS Registry Number
1240390-32-2
SMILES
N[C@H]1COCC[C@@H]1O
InChI Key
KUCSFTQJADYIQH-WHFBIAKZSA-N
InChI
InChI=1S/C5H11NO2/c6-4-3-8-2-1-5(4)7/h4-5,7H,1-3,6H2/t4-,5-/m0/s1
Names and Synonyms
- (3S,4S)-3-Aminotetrahydro-2H-Pyran-4-Ol Systematic Name
- L-threo-Pentitol, 2-amino-1,5-anhydro-2,4-dideoxy- Synonym
- 2-Amino-1,5-anhydro-2,4-dideoxy-L-threo-pentitol Synonym
- (3S,4S)-3-Aminotetrahydro-2H-pyran-4-ol Synonym
- (3S,4S)-3-Aminotetrahydro-2H-pyran-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.14799999999998 g/mol | RDKit | |
| 117.148 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 |
| 55.48 Ų | RDKit | |
| LogP | -0.9051000000000005 | RDKit |
| -0.9051 | RDKit | |
| Molar Refractivity | 29.418199999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 117.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 117.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO2.
