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Alanine, 3-Amino-, Hydrochloride (1:1)
CAS: 6018-55-9 | C3H9ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6018-55-9
Molecular Formula:
C3H9ClN2O2
Molecular Mass:
140.57 g/mol
Names and Synonyms:
Alanine, 3-Amino-, Hydrochloride (1:1)
Alanine, 3-amino-, hydrochloride (1:1)
DL-Alanine, 3-amino-, monohydrochloride
Alanine, 3-amino-, monohydrochloride
DL-2,3-Diaminopropionic acid hydrochloride
2,3-Diaminopropionic acid hydrochloride
2,3-Diaminopropionic acid monohydrochloride
α,β-Diaminopropionic acid monohydrochloride
DL-2,3-Diaminopropionic acid monohydrochloride
2,3-Diaminopropanoic acid hydrochloride
NSC 90287
2,3-Diaminopropanoic acid monohydrochloride
Identifiers:
SMILES:
Cl.NCC(N)C(=O)O
InChI:
InChI=1S/C3H8N2O2.ClH/c4-1-2(5)3(6)7;/h2H,1,4-5H2,(H,6,7);1H
Key Properties
Melting Point
245 °C (decomp)
CAS Common Chemistry
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 | 140.57 g/mol | CAS Common Chemistry |
| 140.57000000000002 g/mol | RDKit | |
| 140.035255208 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 31.913600000000002 | RDKit |
