4-amino-5-fluoropentanoic acid

• ChemBase ID: 282086
• Molecular Formular: C5H10FNO2
• Molecular Mass: 135.1368032
• Monoisotopic Mass: 135.06955679
• SMILES: C(=O)(CCC(N)CF)O
• Canonical SMILES: NC(CF)CCC(=O)O
• InChI: InChI=1S/C5H10FNO2/c6-3-4(7)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)
• InChIKey: JXSIMEWQEWYRDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-fluoropentanoic acid
• IUPAC Traditional name: 4-amino-5-fluoropentanoic acid
• Synonyms: 4-amino-5-fluoropentanoic acid

Database IDs

• MDL Number: MFCD16990742
• PubChem SID: 180667617
• PubChem CID: 130363

CALCULATED PROPERTIES

• Acid pKa: 4.2906604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.644123
• LogD (pH = 7.4): -2.6296775
• Log P: -2.6259797
• Molar Refractivity: 29.7282 cm^3
• Polarizability: 11.828077 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.739

Product Information

• Purity: 95%