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(S)-2-Aminobutyramide Hydrochloride
CAS: 7682-20-4 | C4H11ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7682-20-4
Molecular Formula:
C4H11ClN2O
Molecular Weight:
138.59799999999998 g/mol
Names and Synonyms:
(S)-2-Aminobutyramide Hydrochloride
Butanamide, 2-amino-, hydrochloride (1:1), (2S)-
Butyramide, 2-amino-, monohydrochloride, L-
Butanamide, 2-amino-, monohydrochloride, (S)-
Butanamide, 2-amino-, monohydrochloride, (2S)-
(S)-2-Aminobutyramide hydrochloride
(S)-(+)-2-Aminobutanamide hydrochloride
(S)-2-Aminobutanamide hydrochloride
(2S)-2-Aminobutanamide hydrochloride
Identifiers:
SMILES:
CC[C@H](N)C(=N)O.Cl
InChI:
InChI=1S/C4H10N2O.ClH/c1-2-3(5)4(6)7;/h3H,2,5H2,1H3,(H2,6,7);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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.59799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.055990652 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 70.10000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6807700000000003 | RDKit |
| molecular_mass | 138.60 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C(N)C(N)CC None | Legacy Database |
| cas-inchi | InChI=1S/C4H10N2O.ClH/c1-2-3(5)4(6)7;/h3H,2,5H2,1H3,(H2,6,7);1H/t3-;/m0./s1 None | Legacy Database |
| cas-inchi-key | InChIKey=HDBMIDJFXOYCGK-DFWYDOINSA-N None | Legacy Database |
| cas-name | (S)-2-Aminobutyramide hydrochloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.869899999999994 | RDKit |
