2-amino-2-(2-bromophenyl)acetic acid

• ChemBase ID: 116812
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(C(C(=O)O)N)c(Br)cccc1
• Canonical SMILES: OC(=O)C(c1ccccc1Br)N
• InChI: InChI=1S/C8H8BrNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
• InChIKey: PTWAPNNQAOAJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2-bromophenyl)acetic acid
• IUPAC Traditional name: amino(2-bromophenyl)acetic acid
• Synonyms: amino(2-bromophenyl)acetic acid; 2-amino-2-(2-bromophenyl)acetic acid

Database IDs

• CAS Number: 254762-66-8
• MDL Number: MFCD02662413
• PubChem SID: 162101871
• PubChem CID: 4561836

CALCULATED PROPERTIES

• Acid pKa: 0.9407348
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.70503056
• LogD (pH = 7.4): -0.7274592
• Log P: -0.7048507
• Molar Refractivity: 47.9841 cm^3
• Polarizability: 18.938578 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Partition Coefficient: -0.81473
• Hydrophobicity(logP): -0.832

Product Information

• Purity: 95%; 95+%; 98%