2-amino-3-fluorohexanoic acid

• ChemBase ID: 97140
• Molecular Formular: C6H12FNO2
• Molecular Mass: 149.1633832
• Monoisotopic Mass: 149.08520685
• SMILES: OC(=O)C(N)C(CCC)F
• Canonical SMILES: CCCC(C(C(=O)O)N)F
• InChI: InChI=1S/C6H12FNO2/c1-2-3-4(7)5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)
• InChIKey: HUPVCGRDUVJYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-fluorohexanoic acid
• IUPAC Traditional name: 2-amino-3-fluorohexanoic acid
• Synonyms: 3-Fluoro-DL-norleucine 97%

Database IDs

• CAS Number: 43163-96-8
• MDL Number: MFCD00077542
• PubChem SID: 162083753
• PubChem CID: 2737444

CALCULATED PROPERTIES

• Acid pKa: 2.4973931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6046131
• LogD (pH = 7.4): -1.6478274
• Log P: -1.6049877
• Molar Refractivity: 33.8927 cm^3
• Polarizability: 13.634782 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant