(3R)-3-amino-3-(4-fluorophenyl)propanoic acid

• ChemBase ID: 801021
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: C(=O)(C[C@H](c1ccc(cc1)F)N)O
• Canonical SMILES: N[C@@H](c1ccc(cc1)F)CC(=O)O
• InChI: InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
• InChIKey: CPGFMWPQXUXQRX-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: (3R)-3-amino-3-(4-fluorophenyl)propanoic acid
• Synonyms: (R)-3-Amino-3-(4-fluoro-phenyl)-propionic acid

Database IDs

• CAS Number: 151911-23-8

CALCULATED PROPERTIES

• Acid pKa: 3.427227
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2490903
• LogD (pH = 7.4): -1.2477425
• Log P: -1.2467963
• Molar Refractivity: 45.202 cm^3
• Polarizability: 17.599709 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%