3-amino-3-(2,5-difluorophenyl)propanoic acid

• ChemBase ID: 811356
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: C(=O)(CC(c1c(ccc(c1)F)F)N)O
• Canonical SMILES: NC(c1cc(F)ccc1F)CC(=O)O
• InChI: InChI=1S/C9H9F2NO2/c10-5-1-2-7(11)6(3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
• InChIKey: AXIFQWRTBOFNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2,5-difluorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(2,5-difluorophenyl)propanoic acid
• Synonyms: 3-AMINO-3-(2,5-DIFLUOROPHENYL)PROPANOIC ACID

Database IDs

• CAS Number: 773122-52-4

CALCULATED PROPERTIES

• Acid pKa: 2.9758766
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1044652
• LogD (pH = 7.4): -1.1094486
• Log P: -1.1038972
• Molar Refractivity: 45.4184 cm^3
• Polarizability: 17.397808 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%