4-amino-2-fluorobutanoic acid

• ChemBase ID: 93176
• Molecular Formular: C4H8FNO2
• Molecular Mass: 121.1102232
• Monoisotopic Mass: 121.05390672
• SMILES: OC(=O)C(CCN)F
• Canonical SMILES: NCCC(C(=O)O)F
• InChI: InChI=1S/C4H8FNO2/c5-3(1-2-6)4(7)8/h3H,1-2,6H2,(H,7,8)
• InChIKey: ASXBTBJGHQPOPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-fluorobutanoic acid
• IUPAC Traditional name: 4-amino-2-fluorobutanoic acid
• Synonyms: (-)-4-Amino-2-fluorobutyric acid 99%

Database IDs

• MDL Number: MFCD00153063
• PubChem SID: 162079861
• PubChem CID: 2735915

CALCULATED PROPERTIES

• Acid pKa: 3.547004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9411347
• LogD (pH = 7.4): -2.9379468
• Log P: -2.9375637
• Molar Refractivity: 25.2143 cm^3
• Polarizability: 10.033006 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant