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L-2,4-Diaminobutyric Acid
CAS: 1758-80-1 | C4H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1758-80-1
Molecular Formula:
C4H10N2O2
Molecular Weight:
118.13599999999998 g/mol
Names and Synonyms:
L-2,4-Diaminobutyric Acid
Butanoic acid, 2,4-diamino-, (2S)-
Butyric acid, 2,4-diamino-, L-
Butanoic acid, 2,4-diamino-, (S)-
(2S)-2,4-Diaminobutanoic acid
L-α,γ-Diaminobutyric acid
L-2,4-Diaminobutanoic acid
(S)-2,4-Diaminobutyric acid
L-2,4-Diaminobutyric acid
L-2,4-Diamino-n-butyric acid
L-DABA
(2S)-2,4-Diaminobutanoic acid
Identifiers:
SMILES:
NCC[C@H](N)C(=O)O
InChI:
InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 118.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)CCN None | Legacy Database |
| cas-inchi | InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=OGNSCSPNOLGXSM-VKHMYHEASA-N None | Legacy Database |
| cas-melting-point | 216-218 °C None | Legacy Database |
| cas-name | L-2,4-Diaminobutyric acid None | Legacy Database |
| LogP | -1.2528999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.13599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.07422756 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 89.34 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.2826 | RDKit |
