2-[(4-bromophenyl)amino]acetic acid

• ChemBase ID: 275358
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: C(=O)(CNc1ccc(Br)cc1)O
• Canonical SMILES: OC(=O)CNc1ccc(cc1)Br
• InChI: InChI=1S/C8H8BrNO2/c9-6-1-3-7(4-2-6)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
• InChIKey: PEWAAAOJNYRFMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00706053
• PubChem SID: 164331268
• PubChem CID: 6917281

CALCULATED PROPERTIES

• Acid pKa: 1.7503505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.75539035
• LogD (pH = 7.4): -1.7477537
• Log P: 0.14475462
• Molar Refractivity: 49.9592 cm^3
• Polarizability: 18.5976 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.271

Product Information

• Purity: 95%