2,6-diamino-5-fluorohexanoic acid hydrochloride

• ChemBase ID: 97040
• Molecular Formular: C6H14ClFN2O2
• Molecular Mass: 200.6389632
• Monoisotopic Mass: 200.0727836
• SMILES: NCC(CCC(C(=O)O)N)F.Cl
• Canonical SMILES: NCC(CCC(C(=O)O)N)F.Cl
• InChI: InChI=1S/C6H13FN2O2.ClH/c7-4(3-8)1-2-5(9)6(10)11;/h4-5H,1-3,8-9H2,(H,10,11);1H
• InChIKey: KTFUKZRKBXLIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-5-fluorohexanoic acid hydrochloride
• IUPAC Traditional name: 2,6-diamino-5-fluorohexanoic acid hydrochloride
• Synonyms: 5-Fluoro-lysine Hydrochloride; 5-Fluoro-lysine Monohydrochloride; 5-Fluoro-D,L-lysine Hydrochloride; 2,6-Diamino-5-fluorohexanoic acid hydrochloride; 2,6-Diamino-5-fluorocaproic acid hydrochloride; 5-Fluoro-DL-lysine hydrochloride 97%

Database IDs

• CAS Number: 118101-18-1
• MDL Number: MFCD00236735
• PubChem SID: 162083667
• PubChem CID: 44717418

CALCULATED PROPERTIES

• Acid pKa: 2.536294
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.0091276
• LogD (pH = 7.4): -4.5820136
• Log P: -3.4294827
• Molar Refractivity: 37.4789 cm^3
• Polarizability: 15.159868 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White to Off-White Solid
• Melting Point: 190-213°C; 200-202°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Irritant/Store at -20°C

DETAILS

Apollo Scientific Ltd - PC3816L

5-Fluorolysine inhibits the growth of Escherichia coli even at very low concentrations