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2(3H)-Furanone, 3-Aminodihydro-, Hydrobromide (1:1), (3S)-
CAS: 15295-77-9 | C4H8BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15295-77-9
Molecular Formula:
C4H8BrNO2
Molecular Mass:
182.02 g/mol
Names and Synonyms:
2(3H)-Furanone, 3-Aminodihydro-, Hydrobromide (1:1), (3S)-
2(3H)-Furanone, 3-aminodihydro-, hydrobromide (1:1), (3S)-
2(3H)-Furanone, 3-aminodihydro-, hydrobromide, L-
2(3H)-Furanone, 3-aminodihydro-, hydrobromide, (S)-
2(3H)-Furanone, 3-aminodihydro-, hydrobromide, (3S)-
L-Homoserine lactone hydrobromide
(S)-2-Amino-4-butyrolactone hydrobromide
(S)-(-)-α-Aminobutyrolactone hydrobromide
(S)-3-Aminodihydrofuran-2(3H)-one hydrobromide
(S)-(-)-α-Amino-γ-butyrolactone hydrobromide
Identifiers:
SMILES:
Br.N[C@H]1CCOC1=O
InChI:
InChI=1S/C4H7NO2.BrH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H/t3-;/m0./s1
Key Properties
Melting Point
139-141 °C
CAS Common Chemistry
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 | 182.02 g/mol | CAS Common Chemistry |
| 182.01699999999997 g/mol | RDKit | |
| 180.973840596 g/mol | RDKit | |
| Canonical SMILES | Br.O=C1OCCC1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO2.BrH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H/t3-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MKLNTBLOABOJFZ-DFWYDOINSA-N | CAS Common Chemistry |
| Melting Point | 139-141 °C | CAS Common Chemistry |
| Name | 2(3H)-Furanone, 3-aminodihydro-, hydrobromide (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 | -0.16149999999999998 | RDKit |
| Molar Refractivity | 33.873400000000004 | RDKit |
