3-amino-3-(3,4-difluorophenyl)propanoic acid

• ChemBase ID: 813235
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: C(=O)(CC(c1cc(c(cc1)F)F)N)O
• Canonical SMILES: OC(=O)CC(c1ccc(c(c1)F)F)N
• InChI: InChI=1S/C9H9F2NO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
• InChIKey: BBQXXTOCYJPXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3,4-difluorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(3,4-difluorophenyl)propanoic acid
• Synonyms: 3-AMINO-3-(3,4-DIFLUOROPHENYL)PROPANOIC ACID

Database IDs

• CAS Number: 682804-05-3

CALCULATED PROPERTIES

• Acid pKa: 2.9780157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1044797
• LogD (pH = 7.4): -1.1057575
• Log P: -1.103805
• Molar Refractivity: 45.4184 cm^3
• Polarizability: 17.395603 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%