3-amino-2-(3,4-difluorophenyl)propanoic acid

• ChemBase ID: 815377
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: C(=O)(C(CN)c1cc(c(cc1)F)F)O
• Canonical SMILES: NCC(c1ccc(c(c1)F)F)C(=O)O
• InChI: InChI=1S/C9H9F2NO2/c10-7-2-1-5(3-8(7)11)6(4-12)9(13)14/h1-3,6H,4,12H2,(H,13,14)
• InChIKey: WONMSCKHWNJPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(3,4-difluorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-2-(3,4-difluorophenyl)propanoic acid
• Synonyms: 3-amino-2-(3,4-difluorophenyl)propanoic acid

Database IDs

• CAS Number: 1060814-65-4

CALCULATED PROPERTIES

• Acid pKa: 2.8641913
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2116873
• LogD (pH = 7.4): -1.2122715
• Log P: -1.2111568
• Molar Refractivity: 45.8051 cm^3
• Polarizability: 17.396135 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%