2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid

• ChemBase ID: 280830
• Molecular Formular: C10H11F2NO3
• Molecular Mass: 231.1960464
• Monoisotopic Mass: 231.07069966
• SMILES: C(=O)(C(Cc1ccc(OC(F)F)cc1)N)O
• Canonical SMILES: NC(C(=O)O)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C10H11F2NO3/c11-10(12)16-7-3-1-6(2-4-7)5-8(13)9(14)15/h1-4,8,10H,5,13H2,(H,14,15)
• InChIKey: ITFQXKAULLPDSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid
• Synonyms: 2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD00990970
• PubChem SID: 180666361
• PubChem CID: 4549431

CALCULATED PROPERTIES

• Acid pKa: 1.9249417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4158063
• LogD (pH = 7.4): -0.41922182
• Log P: -0.4158379
• Molar Refractivity: 51.5884 cm^3
• Polarizability: 20.024698 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.191

Product Information

• Purity: 95%