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2(3H)-Furanone, 3-Aminodihydro-, Hydrochloride (1:1), (3S)-
CAS: 2185-03-7 | C4H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2185-03-7
Molecular Formula:
C4H8ClNO2
Molecular Weight:
137.566 g/mol
Names and Synonyms:
2(3H)-Furanone, 3-Aminodihydro-, Hydrochloride (1:1), (3S)-
2(3H)-Furanone, 3-aminodihydro-, hydrochloride (1:1), (3S)-
2(3H)-Furanone, 3-aminodihydro-, hydrochloride, (S)-
2(3H)-Furanone, 3-aminodihydro-, hydrochloride, (3S)-
L-Homoserine lactone hydrochloride
(S)-Homoserine lactone hydrochloride
(3S)-3-Aminodihydro-2(3H)-furanone hydrochloride
(S)-3-Aminodihydrofuran-2(3H)-one hydrochloride
Identifiers:
SMILES:
Cl.N[C@H]1CCOC1=O
InChI:
InChI=1S/C4H7NO2.ClH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H/t3-;/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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 137.57 g/mol | Legacy Database |
cas-canonical-smile | Cl.O=C1OCCC1N None | Legacy Database |
cas-inchi | InChI=1S/C4H7NO2.ClH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H/t3-;/m0./s1 None | Legacy Database |
cas-inchi-key | InChIKey=XBKCXPRYTLOQKS-DFWYDOINSA-N None | Legacy Database |
cas-melting-point | 219 °C None | Legacy Database |
cas-name | 2(3H)-Furanone, 3-aminodihydro-, hydrochloride (1:1), (3S)- None | Legacy Database |
LogP | -0.3176000000000001 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 137.566 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 137.024356176 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 | 1 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 | 52.32 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 30.7994 | RDKit |