2-amino-4-(4-fluorophenyl)butanoic acid

• ChemBase ID: 809452
• Molecular Formular: C10H12FNO2
• Molecular Mass: 197.2061832
• Monoisotopic Mass: 197.08520685
• SMILES: C(=O)(C(CCc1ccc(cc1)F)N)O
• Canonical SMILES: NC(C(=O)O)CCc1ccc(cc1)F
• InChI: InChI=1S/C10H12FNO2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,9H,3,6,12H2,(H,13,14)
• InChIKey: WMMMRQAUOPVWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(4-fluorophenyl)butanoic acid
• IUPAC Traditional name: 2-amino-4-(4-fluorophenyl)butanoic acid
• Synonyms: 2-AMINO-4-(4-FLUORO-PHENYL)-BUTYRIC ACID

Database IDs

• CAS Number: 225233-79-4

CALCULATED PROPERTIES

• Acid pKa: 2.0027385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.59762645
• LogD (pH = 7.4): -0.6006004
• Log P: -0.5976334
• Molar Refractivity: 49.9337 cm^3
• Polarizability: 19.429058 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%