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Molecule
Alanine, 3-Amino-, Hydrochloride (1:1)
CAS: 54897-59-5 · C3H9ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54897-59-5
- Molecular Formula
- C3H9ClN2O2
- Molecular Mass
- 140.57 g/mol
Identifiers
CAS Registry Number
54897-59-5
SMILES
Cl.NCC(N)C(=O)O
InChI Key
SKWCZPYWFRTSDD-UHFFFAOYSA-N
InChI
InChI=1S/C3H8N2O2.ClH/c4-1-2(5)3(6)7;/h2H,1,4-5H2,(H,6,7);1H
Names and Synonyms
- Alanine, 3-Amino-, Hydrochloride (1:1) Systematic Name
- Alanine, 3-amino-, hydrochloride (1:1) Synonym
- DL-Alanine, 3-amino-, monohydrochloride Synonym
- Alanine, 3-amino-, monohydrochloride Synonym
- DL-2,3-Diaminopropionic acid hydrochloride Synonym
- 2,3-Diaminopropionic acid hydrochloride Synonym
- 2,3-Diaminopropionic acid monohydrochloride Synonym
- α,β-Diaminopropionic acid monohydrochloride Synonym
- DL-2,3-Diaminopropionic acid monohydrochloride Synonym
- 2,3-Diaminopropanoic acid hydrochloride Synonym
- NSC 90287 Synonym
- 2,3-Diaminopropanoic acid monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.57 g/mol | CAS Common Chemistry |
| 140.57000000000002 g/mol | RDKit | |
| 140.567 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(N)CN | CAS Common Chemistry |
| InChI | InChI=1S/C3H8N2O2.ClH/c4-1-2(5)3(6)7;/h2H,1,4-5H2,(H,6,7);1H | CAS Common Chemistry |
| InChI Key | InChIKey=SKWCZPYWFRTSDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C (decomp) | CAS Common Chemistry |
| Name | Alanine, 3-amino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.34 Ų | RDKit |
| LogP | -1.2211999999999998 | RDKit |
| -1.2212 | RDKit | |
| Molar Refractivity | 31.913600000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 140.035255208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 140.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H9ClN2O2.
