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

• ChemBase ID: 41566
• Molecular Formular: C9H9BrFNO2
• Molecular Mass: 262.0756632
• Monoisotopic Mass: 260.98006875
• SMILES: c1(c(cc(cc1)Br)F)C(CC(=O)O)N
• Canonical SMILES: OC(=O)CC(c1ccc(cc1F)Br)N
• InChI: InChI=1S/C9H9BrFNO2/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
• InChIKey: JROKOUWAGJXSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03002521
• PubChem SID: 162046329
• PubChem CID: 18526010

CALCULATED PROPERTIES

• Acid pKa: 2.5923576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47782853
• LogD (pH = 7.4): -0.48200327
• Log P: -0.47765177
• Molar Refractivity: 52.8248 cm^3
• Polarizability: 20.594023 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 (dec) °C; 233°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%