3-amino-2-(3-fluorophenyl)propanoic acid

• ChemBase ID: 804483
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: C(=O)(C(CN)c1cc(ccc1)F)O
• Canonical SMILES: NCC(c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)8(5-11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: SUFGVRFJZRZFHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(3-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-2-(3-fluorophenyl)propanoic acid
• Synonyms: 3-AMINO-2-(3-FLUORO-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.314848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3558699
• LogD (pH = 7.4): -1.3549944
• Log P: -1.3541617
• Molar Refractivity: 45.5887 cm^3
• Polarizability: 17.60025 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%