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Molecule
2,3-Diaminopropionic Acid
CAS: 515-94-6 · C3H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 515-94-6
- Molecular Formula
- C3H8N2O2
- Molecular Mass
- 104.11 g/mol
Identifiers
CAS Registry Number
515-94-6
SMILES
NCC(N)C(=O)O
InChI Key
PECYZEOJVXMISF-UHFFFAOYSA-N
InChI
InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
Names and Synonyms
- 2,3-Diaminopropionic Acid Systematic Name
- Alanine, 3-amino- Synonym
- Propionic acid, 2,3-diamino- Synonym
- 3-Aminoalanine Synonym
- 2,3-Diaminopropanoic acid Synonym
- α,β-Diaminopropionic acid Synonym
- 2,3-Diaminopropionic acid Synonym
- β-Alanine, 2-amino- Synonym
- β-Aminoalanine Synonym
- Propanoic acid, 2,3-diamino- Synonym
- 2-Amino-β-alanine Synonym
- DL-α,β-Diaminopropionic acid Synonym
- DL-2,3-Diaminopropanoic acid Synonym
- DL-3-Aminoalanine Synonym
- (RS)-2,3-Diaminopropionic acid Synonym
- (±)-2,3-Diaminopropionic acid Synonym
- DL-2,3-Diaminopropionic acid Synonym
- 3-Amino-DL-alanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.11 g/mol | CAS Common Chemistry |
| 104.10899999999998 g/mol | RDKit | |
| 104.109 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CN | CAS Common Chemistry |
| InChI | InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=PECYZEOJVXMISF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243-245 °C (decomp) | CAS Common Chemistry |
| Name | 2,3-Diaminopropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | -1.6429999999999998 | RDKit |
| -1.643 | RDKit | |
| Molar Refractivity | 24.6656 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 104.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 104.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8N2O2.
