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Molecule
2(3H)-Furanone, 3-Aminodihydro-, Hydrochloride (1:1), (3S)-
CAS: 2185-03-7 · C4H8ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2185-03-7
- Molecular Formula
- C4H8ClNO2
- Molecular Mass
- 137.57 g/mol
Identifiers
CAS Registry Number
2185-03-7
SMILES
Cl.N[C@H]1CCOC1=O
InChI Key
XBKCXPRYTLOQKS-DFWYDOINSA-N
InChI
InChI=1S/C4H7NO2.ClH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H/t3-;/m0./s1
Names and Synonyms
- 2(3H)-Furanone, 3-Aminodihydro-, Hydrochloride (1:1), (3S)- Synonym
- 2(3H)-Furanone, 3-aminodihydro-, hydrochloride (1:1), (3S)- Synonym
- 2(3H)-Furanone, 3-aminodihydro-, hydrochloride, (S)- Synonym
- 2(3H)-Furanone, 3-aminodihydro-, hydrochloride, (3S)- Synonym
- L-Homoserine lactone hydrochloride Synonym
- (S)-Homoserine lactone hydrochloride Synonym
- (3S)-3-Aminodihydro-2(3H)-furanone hydrochloride Synonym
- (S)-3-Aminodihydrofuran-2(3H)-one hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.57 g/mol | CAS Common Chemistry |
| 137.566 g/mol | RDKit | |
| 137.563 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1OCCC1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO2.ClH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H/t3-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XBKCXPRYTLOQKS-DFWYDOINSA-N | CAS Common Chemistry |
| Melting Point | 219 °C | CAS Common Chemistry |
| Name | 2(3H)-Furanone, 3-aminodihydro-, hydrochloride (1:1), (3S)- | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | -0.3176000000000001 | RDKit |
| -0.3176 | RDKit | |
| Molar Refractivity | 30.7994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 137.024356176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 137.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8ClNO2.
