(2S)-2-amino-3-(4-fluorophenyl)propanoic acid

• ChemBase ID: 815833
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: N[C@@H](Cc1ccc(cc1)F)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
• InChIKey: XWHHYOYVRVGJJY-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: p-fluorophenylalanine
• Synonyms: 4-FLUORO-L-PHENYLALANINE

Database IDs

• CAS Number: 1132-68-9

CALCULATED PROPERTIES

• Acid pKa: 1.8572544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0422062
• LogD (pH = 7.4): -1.0457053
• Log P: -1.0422492
• Molar Refractivity: 45.3327 cm^3
• Polarizability: 17.601952 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%