2-amino-2-(2,6-difluorophenyl)acetic acid

• ChemBase ID: 242901
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: c1(C(C(=O)O)N)c(F)cccc1F
• Canonical SMILES: NC(c1c(F)cccc1F)C(=O)O
• InChI: InChI=1S/C8H7F2NO2/c9-4-2-1-3-5(10)6(4)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
• InChIKey: UQFQFMHLBQOCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,6-difluorophenyl)acetic acid
• IUPAC Traditional name: amino(2,6-difluorophenyl)acetic acid
• Synonyms: 2-amino-2-(2,6-difluorophenyl)acetic acid

Database IDs

• CAS Number: 244187-05-1
• MDL Number: MFCD07786876
• PubChem SID: 164298811
• PubChem CID: 18523014

CALCULATED PROPERTIES

• Acid pKa: 1.115458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1886035
• LogD (pH = 7.4): -1.279869
• Log P: -1.187737
• Molar Refractivity: 40.7941 cm^3
• Polarizability: 15.59328 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.409

Product Information

• Purity: 95%; 98%