2-amino-2-(2,5-difluorophenyl)acetic acid

• ChemBase ID: 99529
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: Fc1c(cc(cc1)F)C(C(=O)O)N
• Canonical SMILES: NC(c1cc(F)ccc1F)C(=O)O
• InChI: InChI=1S/C8H7F2NO2/c9-4-1-2-6(10)5(3-4)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
• InChIKey: FSTDRNWTSCJIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,5-difluorophenyl)acetic acid
• IUPAC Traditional name: amino(2,5-difluorophenyl)acetic acid
• Synonyms: 2,5-Difluorophenylglycine 98%; 2-amino-2-(2,5-difluorophenyl)acetic acid

Database IDs

• MDL Number: MFCD02662504
• PubChem SID: 162085792
• PubChem CID: 2737051

CALCULATED PROPERTIES

• Acid pKa: 1.1029519
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.18844
• LogD (pH = 7.4): -1.2407454
• Log P: -1.1879827
• Molar Refractivity: 40.7941 cm^3
• Polarizability: 15.593813 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -1.409

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%