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Molecule
L-2,4-Diaminobutyric Acid Dihydrochloride
CAS: 1883-09-6 · C4H12Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1883-09-6
- Molecular Formula
- C4H12Cl2N2O2
- Molecular Mass
- 191.06 g/mol
Identifiers
CAS Registry Number
1883-09-6
SMILES
Cl.Cl.NCC[C@H](N)C(=O)O
InChI Key
CKAAWCHIBBNLOJ-QTNFYWBSSA-N
InChI
InChI=1S/C4H10N2O2.2ClH/c5-2-1-3(6)4(7)8;;/h3H,1-2,5-6H2,(H,7,8);2*1H/t3-;;/m0../s1
Names and Synonyms
- L-2,4-Diaminobutyric Acid Dihydrochloride Systematic Name
- Butanoic acid, 2,4-diamino-, hydrochloride (1:2), (2S)- Synonym
- Butyric acid, 2,4-diamino-, dihydrochloride, L- Synonym
- Butanoic acid, 2,4-diamino-, dihydrochloride, (S)- Synonym
- Butanoic acid, 2,4-diamino-, dihydrochloride, (2S)- Synonym
- L-2,4-Diaminobutyric acid dihydrochloride Synonym
- L-2,4-Diaminobutanoic acid dihydrochloride Synonym
- (2S)-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/t3-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CKAAWCHIBBNLOJ-QTNFYWBSSA-N | CAS Common Chemistry |
| Melting Point | 195-196 °C | CAS Common Chemistry |
| Name | L-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.
