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Molecule
Homoserine Lactone Hydrobromide
CAS: 6305-38-0 · C4H8BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6305-38-0
- Molecular Formula
- C4H8BrNO2
- Molecular Mass
- 182.02 g/mol
Identifiers
CAS Registry Number
6305-38-0
SMILES
Br.NC1CCOC1=O
InChI Key
MKLNTBLOABOJFZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO2.BrH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H
Names and Synonyms
- Homoserine Lactone Hydrobromide Common Name
- 2(3H)-Furanone, 3-aminodihydro-, hydrobromide (1:1) Synonym
- 2(3H)-Furanone, 3-aminodihydro-, hydrobromide Synonym
- 2(3H)-Furanone, 3-aminodihydro-, hydrobromide, (±)- Synonym
- α-Amino-γ-butyrolactone hydrobromide Synonym
- 2-Aminobutyrolactone hydrobromide Synonym
- 2-Amino-4-butyrolactone hydrobromide Synonym
- DL-Homoserine lactone hydrobromide Synonym
- (±)-3-Aminodihydro-2(3H)-furanone hydrobromide Synonym
- 3-Aminodihydro-2(3H)-furanone hydrobromide Synonym
- Homoserine lactone hydrobromide Synonym
- NSC 41120 Synonym
- 3-Aminooxolan-2-one hydrobromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.02 g/mol | CAS Common Chemistry |
| 182.01699999999997 g/mol | RDKit | |
| 182.017 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 | CAS Common Chemistry |
| InChI Key | InChIKey=MKLNTBLOABOJFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221 °C (decomp) | CAS Common Chemistry |
| Name | Homoserine lactone hydrobromide | 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 |
| -0.1615 | RDKit | |
| Molar Refractivity | 33.873400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 180.973840596 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 182.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8BrNO2.
