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Molecule
Ornithine, Hydrochloride (1:1)
CAS: 1069-31-4 · C5H13ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1069-31-4
- Molecular Formula
- C5H13ClN2O2
- Molecular Mass
- 168.62 g/mol
Identifiers
CAS Registry Number
1069-31-4
SMILES
Cl.NCCCC(N)C(=O)O
InChI Key
GGTYBZJRPHEQDG-UHFFFAOYSA-N
InChI
InChI=1S/C5H12N2O2.ClH/c6-3-1-2-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H
Names and Synonyms
- Ornithine, Hydrochloride (1:1) Systematic Name
- Ornithine, hydrochloride (1:1) Synonym
- Ornithine, monohydrochloride, DL- Synonym
- DL-Ornithine, monohydrochloride Synonym
- Ornithine, monohydrochloride Synonym
- NSC 25163 Synonym
- 2,5-Diaminopentanoic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.62 g/mol | CAS Common Chemistry |
| 168.62400000000002 g/mol | RDKit | |
| 168.624 g/mol | RDKit | |
| 168.621 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(N)CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2O2.ClH/c6-3-1-2-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=GGTYBZJRPHEQDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | Ornithine, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.34 Ų | RDKit |
| LogP | -0.4410000000000001 | RDKit |
| -0.441 | RDKit | |
| Molar Refractivity | 41.14760000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 168.066555336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 168.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H13ClN2O2.
