2-amino-2-(3-bromo-4-fluorophenyl)acetic acid

• ChemBase ID: 280828
• Molecular Formular: C8H7BrFNO2
• Molecular Mass: 248.0490832
• Monoisotopic Mass: 246.96441869
• SMILES: c1(C(C(=O)O)N)cc(c(cc1)F)Br
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)Br)F)N
• InChI: InChI=1S/C8H7BrFNO2/c9-5-3-4(1-2-6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
• InChIKey: MDZOSIXTARMDBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-bromo-4-fluorophenyl)acetic acid
• IUPAC Traditional name: amino(3-bromo-4-fluorophenyl)acetic acid
• Synonyms: amino(3-bromo-4-fluorophenyl)acetic acid

Database IDs

• MDL Number: MFCD02662423
• PubChem SID: 180666359
• PubChem CID: 4403916

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 0.679559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5623656
• LogD (pH = 7.4): -0.581984
• Log P: -0.56220186
• Molar Refractivity: 48.2005 cm^3
• Polarizability: 18.810266 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.689

Product Information

• Purity: 95%