2-amino-2-(2,4-difluorophenyl)acetic acid

• ChemBase ID: 98337
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: Fc1c(ccc(c1)F)C(C(=O)O)N
• Canonical SMILES: OC(=O)C(c1ccc(cc1F)F)N
• InChI: InChI=1S/C8H7F2NO2/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
• InChIKey: COIWYFIMAXMSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,4-difluorophenyl)acetic acid
• IUPAC Traditional name: amino(2,4-difluorophenyl)acetic acid
• Synonyms: amino(2,4-difluorophenyl)acetic acid; 2,4-Difluorophenylglycine 98%

Database IDs

• CAS Number: 240409-02-3
• MDL Number: MFCD02662503
• PubChem SID: 162084781
• PubChem CID: 2737050

CALCULATED PROPERTIES

• Acid pKa: 1.1012744
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1883994
• LogD (pH = 7.4): -1.23115
• Log P: -1.1880362
• Molar Refractivity: 40.7941 cm^3
• Polarizability: 15.593459 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

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%