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Molecule
2,4-Diaminobutyric Acid Dihydrochloride
CAS: 65427-54-5 · C4H12Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65427-54-5
- Molecular Formula
- C4H12Cl2N2O2
- Molecular Mass
- 191.06 g/mol
Identifiers
CAS Registry Number
65427-54-5
SMILES
Cl.Cl.NCCC(N)C(=O)O
InChI Key
CKAAWCHIBBNLOJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H10N2O2.2ClH/c5-2-1-3(6)4(7)8;;/h3H,1-2,5-6H2,(H,7,8);2*1H
Names and Synonyms
- 2,4-Diaminobutyric Acid Dihydrochloride Synonym
- Butanoic acid, 2,4-diamino-, hydrochloride (1:2) Synonym
- Butanoic acid, 2,4-diamino-, dihydrochloride, (±)- Synonym
- Butanoic acid, 2,4-diamino-, dihydrochloride Synonym
- DL-2,4-Diaminobutyric acid dihydrochloride Synonym
- 2,4-Diaminobutyric acid dihydrochloride Synonym
- dl-2,4-Diaminobutyric acid dihydrochloride Synonym
- NSC 41117 Synonym
- 2,4-Diaminobutanoic acid dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.06 g/mol | CAS Common Chemistry |
| 191.05800000000002 g/mol | RDKit | |
| 191.058 g/mol | RDKit | |
| 191.052 g/mol | chempirical lib | |
| 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 |
| -0.4093 | RDKit | |
| Molar Refractivity | 43.7786 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 190.027582984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 191.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H12Cl2N2O2.
