3-amino-2-fluoropropanoic acid

• ChemBase ID: 9559
• Molecular Formular: C3H6FNO2
• Molecular Mass: 107.0836432
• Monoisotopic Mass: 107.03825666
• SMILES: NCC(C(=O)O)F
• Canonical SMILES: NCC(C(=O)O)F
• InChI: InChI=1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)
• InChIKey: OJQNRNQELNLWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-fluoropropanoic acid
• IUPAC Traditional name: α-fluoro-β-alanine
• Synonyms: DL-2-Fluoro-3-alanine; 3-Amino-2-fluoro-propanoic Acid; α-Fluoro-β-alanine; 3-Amino-2-fluoropropionic acid; 2-Fluoro-beta-alanine; 3-Amino-2-fluoropropanoic acid

Database IDs

• CAS Number: 3821-81-6
• MDL Number: MFCD00041324
• PubChem SID: 160972866
• PubChem CID: 13351

CALCULATED PROPERTIES

• Acid pKa: 2.9690502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9981396
• LogD (pH = 7.4): -3.0070698
• Log P: -2.9976935
• Molar Refractivity: 20.3489 cm^3
• Polarizability: 8.251453 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White to Off-White Solid
• Melting Point: >220°C (dec.); 222-223°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%