5-fluoro-4-oxopentanoic acid

• ChemBase ID: 2541
• Molecular Formular: C5H7FO3
• Molecular Mass: 134.1056832
• Monoisotopic Mass: 134.0379223
• SMILES: OC(=O)CCC(=O)CF
• Canonical SMILES: OC(=O)CCC(=O)CF
• InChI: InChI=1S/C5H7FO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)
• InChIKey: MBVLGMJBSFUHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-4-oxopentanoic acid
• IUPAC Traditional name: 5-fluorolevulinic acid
• Synonyms: 5-Fluorolevulinic Acid

Database IDs

• CAS Number: 76385-49-4
• PubChem SID: 160965991; 46505217
• PubChem CID: 131153

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 27.0982 cm^3
• Polarizability: 10.514236 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.082533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4254365
• LogD (pH = 7.4): -3.1048508
• Log P: 0.0049862834

ALOGPS 2.1

• Solubility (Water): 3.69e+01 g/l
• Log P: -0.31
• LOG S: -0.56

DETAILS

DrugBank - DB02828

Drug information: experimental