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Molecule
(S)-2-Aminobutyramide Hydrochloride
CAS: 7682-20-4 · C4H11ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7682-20-4
- Molecular Formula
- C4H11ClN2O
- Molecular Mass
- 138.60 g/mol
Identifiers
CAS Registry Number
7682-20-4
SMILES
CC[C@H](N)C(=N)O.Cl
InChI Key
HDBMIDJFXOYCGK-DFWYDOINSA-N
InChI
InChI=1S/C4H10N2O.ClH/c1-2-3(5)4(6)7;/h3H,2,5H2,1H3,(H2,6,7);1H/t3-;/m0./s1
Names and Synonyms
- (S)-2-Aminobutyramide Hydrochloride Synonym
- Butanamide, 2-amino-, hydrochloride (1:1), (2S)- Synonym
- Butyramide, 2-amino-, monohydrochloride, L- Synonym
- Butanamide, 2-amino-, monohydrochloride, (S)- Synonym
- Butanamide, 2-amino-, monohydrochloride, (2S)- Synonym
- (S)-2-Aminobutyramide hydrochloride Synonym
- (S)-(+)-2-Aminobutanamide hydrochloride Synonym
- (S)-2-Aminobutanamide hydrochloride Synonym
- (2S)-2-Aminobutanamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.60 g/mol | CAS Common Chemistry |
| 138.59799999999998 g/mol | RDKit | |
| 138.598 g/mol | RDKit | |
| 138.595 g/mol | chempirical lib | |
| 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 |
| 70.1 Ų | RDKit | |
| LogP | 0.6807700000000003 | RDKit |
| 0.6808 | RDKit | |
| Molar Refractivity | 35.869899999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 138.055990652 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 |
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200 ppm
180
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20
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| 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 = 138.60 g/mol. Edit any field — others recompute live.
