2-amino-3-fluoro-3-methylbutanoic acid

• ChemBase ID: 7692
• Molecular Formular: C5H10FNO2
• Molecular Mass: 135.1368032
• Monoisotopic Mass: 135.06955679
• SMILES: C(N)(C(C)(C)F)C(=O)O
• Canonical SMILES: NC(C(F)(C)C)C(=O)O
• InChI: InChI=1S/C5H10FNO2/c1-5(2,6)3(7)4(8)9/h3H,7H2,1-2H3,(H,8,9)
• InChIKey: ZFUKCHCGMBNYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-fluoro-3-methylbutanoic acid
• IUPAC Traditional name: 2-amino-3-fluoro-3-methylbutanoic acid
• Synonyms: 3-Fluoro-DL-valine

Database IDs

• CAS Number: 43163-94-6
• MDL Number: MFCD00077549
• PubChem SID: 160970999
• PubChem CID: 338887

CALCULATED PROPERTIES

• Acid pKa: 2.3507109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.294979
• LogD (pH = 7.4): -2.330993
• Log P: -2.295201
• Molar Refractivity: 29.4059 cm^3
• Polarizability: 11.828689 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 250°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%