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2,3-Diaminopropionic Acid
CAS: 515-94-6 | C3H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
515-94-6
Molecular Formula:
C3H8N2O2
Molecular Weight:
104.10899999999998 g/mol
Names and Synonyms:
2,3-Diaminopropionic Acid
3-Amino-DL-alanine
DL-2,3-Diaminopropionic acid
(±)-2,3-Diaminopropionic acid
(RS)-2,3-Diaminopropionic acid
DL-3-Aminoalanine
DL-2,3-Diaminopropanoic acid
DL-α,β-Diaminopropionic acid
2-Amino-β-alanine
Propanoic acid, 2,3-diamino-
β-Aminoalanine
β-Alanine, 2-amino-
2,3-Diaminopropionic acid
α,β-Diaminopropionic acid
2,3-Diaminopropanoic acid
3-Aminoalanine
Propionic acid, 2,3-diamino-
Alanine, 3-amino-
Identifiers:
SMILES:
NCC(N)C(=O)O
InChI:
InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
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 | 104.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)CN None | Legacy Database |
| cas-inchi | InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=PECYZEOJVXMISF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 243-245 °C (decomp) None | Legacy Database |
| cas-name | 2,3-Diaminopropionic acid None | Legacy Database |
| LogP | -1.6429999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.10899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.058577496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 24.6656 | RDKit |
