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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 Mass:
138.60 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 |
|---|
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 | 138.60 g/mol | CAS Common Chemistry |
| 138.59799999999998 g/mol | RDKit | |
| 138.055990652 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(N)C(N)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2O.ClH/c1-2-3(5)4(6)7;/h3H,2,5H2,1H3,(H2,6,7);1H/t3-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HDBMIDJFXOYCGK-DFWYDOINSA-N | CAS Common Chemistry |
| Name | (S)-2-Aminobutyramide hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 70.10000000000001 Ų | RDKit |
| LogP | 0.6807700000000003 | RDKit |
| Molar Refractivity | 35.869899999999994 | RDKit |
