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2,4-Diaminobutyric Acid Dihydrochloride
CAS: 65427-54-5 | C4H12Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65427-54-5
Molecular Formula:
C4H12Cl2N2O2
Molecular Mass:
191.06 g/mol
Names and Synonyms:
2,4-Diaminobutyric Acid Dihydrochloride
Butanoic acid, 2,4-diamino-, hydrochloride (1:2)
Butanoic acid, 2,4-diamino-, dihydrochloride, (±)-
Butanoic acid, 2,4-diamino-, dihydrochloride
DL-2,4-Diaminobutyric acid dihydrochloride
2,4-Diaminobutyric acid dihydrochloride
dl-2,4-Diaminobutyric acid dihydrochloride
NSC 41117
2,4-Diaminobutanoic acid dihydrochloride
Identifiers:
SMILES:
Cl.Cl.NCCC(N)C(=O)O
InChI:
InChI=1S/C4H10N2O2.2ClH/c5-2-1-3(6)4(7)8;;/h3H,1-2,5-6H2,(H,7,8);2*1H
Key Properties
Melting Point
202-204 °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 | 191.06 g/mol | CAS Common Chemistry |
| 191.05800000000002 g/mol | RDKit | |
| 190.027582984 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C(N)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2O2.2ClH/c5-2-1-3(6)4(7)8;;/h3H,1-2,5-6H2,(H,7,8);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=CKAAWCHIBBNLOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202-204 °C (decomp) | CAS Common Chemistry |
| Name | 2,4-Diaminobutyric acid dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.34 Ų | RDKit |
| LogP | -0.4093000000000003 | RDKit |
| Molar Refractivity | 43.7786 | RDKit |
