2-amino-3-fluoropropanoic acid

• ChemBase ID: 96818
• Molecular Formular: C3H6FNO2
• Molecular Mass: 107.0836432
• Monoisotopic Mass: 107.03825666
• SMILES: FCC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)CF
• InChI: InChI=1S/C3H6FNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)
• InChIKey: UYTSRQMXRROFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-fluoropropanoic acid
• IUPAC Traditional name: 2-amino-3-fluoropropanoic acid
• Synonyms: 2-Amino-3-fluoropropanoic acid; 3-Fluoro-DL-alanine 98%

Database IDs

• CAS Number: 16652-37-2
• MDL Number: MFCD00077524
• PubChem SID: 162083464
• PubChem CID: 37164

CALCULATED PROPERTIES

• Acid pKa: 1.9548055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.994591
• LogD (pH = 7.4): -3.0443783
• Log P: -2.994349
• Molar Refractivity: 20.3489 cm^3
• Polarizability: 8.250333 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168°C

Safety Information

• Storage Warning: Toxic/Irritant/Keep Cold