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Molecule
Eflornithine Hydrochloride
CAS: 68278-23-9 · C6H13ClF2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68278-23-9
- Molecular Formula
- C6H13ClF2N2O2
- Molecular Mass
- 218.63 g/mol
Identifiers
CAS Registry Number
68278-23-9
SMILES
Cl.NCCCC(N)(C(=O)O)C(F)F
InChI Key
VKDGNNYJFSHYKD-UHFFFAOYSA-N
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
Names and Synonyms
- Eflornithine Hydrochloride Common Name
- Ornithine, 2-(difluoromethyl)-, hydrochloride (1:1) Synonym
- DL-Ornithine, 2-(difluoromethyl)-, monohydrochloride Synonym
- Ornithine, 2-(difluoromethyl)-, monohydrochloride Synonym
- Eflornithine hydrochloride Synonym
- Vaniqa Synonym
- NSC 270295 Synonym
- NSC 337250 Synonym
- DFMO HCl Synonym
- 2,5-Diamino-2-(difluoromethyl)pentanoic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.63 g/mol | CAS Common Chemistry |
| 218.631 g/mol | RDKit | |
| 218.628 g/mol | chempirical lib | |
| 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 |
| 0.1943 | RDKit | |
| Molar Refractivity | 46.094600000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 218.063361776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 218.63 g/mol. Edit any field — others recompute live.
