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Ornithine, 2-(Difluoromethyl)-, Hydrochloride, Hydrate (1:1:1)
CAS: 96020-91-6 | C6H15ClF2N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96020-91-6
Molecular Formula:
C6H15ClF2N2O3
Molecular Mass:
236.65 g/mol
Names and Synonyms:
Ornithine, 2-(Difluoromethyl)-, Hydrochloride, Hydrate (1:1:1)
Ornithine, 2-(difluoromethyl)-, hydrochloride, hydrate (1:1:1)
DL-Ornithine, 2-(difluoromethyl)-, monohydrochloride, monohydrate
Ornithine, 2-(difluoromethyl)-, monohydrochloride, monohydrate
2,5-Diamino-2-(difluoromethyl)pentanoic acid hydrate hydrochloride
Identifiers:
SMILES:
Cl.NCCCC(N)(C(=O)O)C(F)F.O
InChI:
InChI=1S/C6H12F2N2O2.ClH.H2O/c7-4(8)6(10,5(11)12)2-1-3-9;;/h4H,1-3,9-10H2,(H,11,12);1H;1H2
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.65 g/mol | CAS Common Chemistry |
| 236.646 g/mol | RDKit | |
| 236.07392646 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C(N)(CCCN)C(F)F.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H12F2N2O2.ClH.H2O/c7-4(8)6(10,5(11)12)2-1-3-9;;/h4H,1-3,9-10H2,(H,11,12);1H;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FJPAMFNRCFEGSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ornithine, 2-(difluoromethyl)-, hydrochloride, hydrate (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 120.84 Ų | RDKit |
| LogP | -0.6304000000000001 | RDKit |
| Molar Refractivity | 49.70840000000002 | RDKit |
