Back to Search
Eflornithine Hydrochloride
CAS: 68278-23-9 | C6H13ClF2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68278-23-9
Molecular Formula:
C6H13ClF2N2O2
Molecular Mass:
218.63 g/mol
Names and Synonyms:
Eflornithine Hydrochloride
Ornithine, 2-(difluoromethyl)-, hydrochloride (1:1)
DL-Ornithine, 2-(difluoromethyl)-, monohydrochloride
Ornithine, 2-(difluoromethyl)-, monohydrochloride
Eflornithine hydrochloride
Vaniqa
NSC 270295
NSC 337250
DFMO HCl
2,5-Diamino-2-(difluoromethyl)pentanoic acid hydrochloride
Identifiers:
SMILES:
Cl.NCCCC(N)(C(=O)O)C(F)F
InChI:
InChI=1S/C6H12F2N2O2.ClH/c7-4(8)6(10,5(11)12)2-1-3-9;/h4H,1-3,9-10H2,(H,11,12);1H
Key Properties
Melting Point
183 °C
CAS Common Chemistry
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 | 218.63 g/mol | CAS Common Chemistry |
| 218.631 g/mol | RDKit | |
| 218.063361776 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C(N)(CCCN)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H12F2N2O2.ClH/c7-4(8)6(10,5(11)12)2-1-3-9;/h4H,1-3,9-10H2,(H,11,12);1H | CAS Common Chemistry |
| InChI Key | InChIKey=VKDGNNYJFSHYKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | Eflornithine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.34 Ų | RDKit |
| LogP | 0.19429999999999997 | RDKit |
| Molar Refractivity | 46.094600000000014 | RDKit |
