2-amino-2-(4-bromophenyl)acetic acid hydrochloride

• ChemBase ID: 812192
• Molecular Formular: C8H9BrClNO2
• Molecular Mass: 266.51956
• Monoisotopic Mass: 264.95051821
• SMILES: Cl.C(C(=O)O)(c1ccc(cc1)Br)N
• Canonical SMILES: NC(c1ccc(cc1)Br)C(=O)O.Cl
• InChI: InChI=1S/C8H8BrNO2.ClH/c9-6-3-1-5(2-4-6)7(10)8(11)12;/h1-4,7H,10H2,(H,11,12);1H
• InChIKey: WANQBUDPQVTWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-bromophenyl)acetic acid hydrochloride
• IUPAC Traditional name: amino(4-bromophenyl)acetic acid hydrochloride
• Synonyms: AMINO-(4-BROMO-PHENYL)-ACETIC ACID HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 0.99377716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.70497227
• LogD (pH = 7.4): -0.72054833
• Log P: -0.7048579
• Molar Refractivity: 47.9841 cm^3
• Polarizability: 18.937717 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%