3-[(2-bromo-5-fluorophenyl)formamido]propanoic acid

• ChemBase ID: 260135
• Molecular Formular: C10H9BrFNO3
• Molecular Mass: 290.0857632
• Monoisotopic Mass: 288.97498337
• SMILES: c1(C(=O)NCCC(=O)O)c(ccc(c1)F)Br
• Canonical SMILES: OC(=O)CCNC(=O)c1cc(F)ccc1Br
• InChI: InChI=1S/C10H9BrFNO3/c11-8-2-1-6(12)5-7(8)10(16)13-4-3-9(14)15/h1-2,5H,3-4H2,(H,13,16)(H,14,15)
• InChIKey: JPZYDECMIMFTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-bromo-5-fluorophenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(2-bromo-5-fluorophenyl)formamido]propanoic acid
• Synonyms: 3-[(2-bromo-5-fluorophenyl)formamido]propanoic acid

Database IDs

• MDL Number: MFCD09044087
• PubChem SID: 164316045
• PubChem CID: 16771776

CALCULATED PROPERTIES

• Acid pKa: 3.057989
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.73545194
• LogD (pH = 7.4): -1.7932808
• Log P: 1.6740128
• Molar Refractivity: 58.6563 cm^3
• Polarizability: 22.064346 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.028

Product Information

• Purity: 95%