2-[(4-bromophenyl)formamido]propanoic acid

• ChemBase ID: 233589
• Molecular Formular: C10H10BrNO3
• Molecular Mass: 272.0953
• Monoisotopic Mass: 270.98440519
• SMILES: C(=O)(NC(C(=O)O)C)c1ccc(cc1)Br
• Canonical SMILES: CC(C(=O)O)NC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C10H10BrNO3/c1-6(10(14)15)12-9(13)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: MBQZBHPQRGQAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)formamido]propanoic acid
• IUPAC Traditional name: 2-[(4-bromophenyl)formamido]propanoic acid
• Synonyms: 2-[(4-bromobenzoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD00686879
• PubChem SID: 164289499
• PubChem CID: 2770854

CALCULATED PROPERTIES

• Acid pKa: 2.7540965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8174939
• LogD (pH = 7.4): -1.6344122
• Log P: 1.8630624
• Molar Refractivity: 58.2344 cm^3
• Polarizability: 22.186691 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.247

Product Information

• Purity: 95%