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

• ChemBase ID: 40597
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: C(=O)(C(c1ccc(cc1)Br)N)O
• Canonical SMILES: NC(c1ccc(cc1)Br)C(=O)O
• InChI: InChI=1S/C8H8BrNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
• InChIKey: APLQICUORRMFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-bromophenyl)acetic acid
• IUPAC Traditional name: amino(4-bromophenyl)acetic acid
• Synonyms: amino(4-bromophenyl)acetic acid; 2-Amino-2-(4-bromophenyl)acetic acid; 4-Bromo-DL-phenylglycine; 2-Amino-2-(4-bromophenyl)acetic acid

Database IDs

• CAS Number: 71079-03-3; 119397-06-7
• MDL Number: MFCD00049327
• PubChem SID: 162045360
• PubChem CID: 2764157

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

Physical Property

• Melting Point: 249 - 251°C; 273 - 274 °C; 273-274°C; 273-274°C
• Partition Coefficient: -0.81273
• Hydrophobicity(logP): -0.832

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%