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

• ChemBase ID: 268498
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: c1(C(C(=O)O)(N)C)c(ccc(c1)F)F
• Canonical SMILES: CC(c1cc(F)ccc1F)(C(=O)O)N
• InChI: InChI=1S/C9H9F2NO2/c1-9(12,8(13)14)6-4-5(10)2-3-7(6)11/h2-4H,12H2,1H3,(H,13,14)
• InChIKey: XVZWLQXESCERMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,5-difluorophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-2-(2,5-difluorophenyl)propanoic acid
• Synonyms: 2-amino-2-(2,5-difluorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD09940813
• PubChem SID: 164324408
• PubChem CID: 24701713

CALCULATED PROPERTIES

• Acid pKa: 1.2495887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.75548255
• LogD (pH = 7.4): -0.7867284
• Log P: -0.7552424
• Molar Refractivity: 45.5074 cm^3
• Polarizability: 17.396132 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 301 - 303°C
• Hydrophobicity(logP): -1.043

Product Information

• Purity: 95%