2-amino-2-(3-bromophenyl)acetic acid

• ChemBase ID: 40596
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: C(=O)(C(c1cc(Br)ccc1)N)O
• Canonical SMILES: OC(=O)C(c1cccc(c1)Br)N
• InChI: InChI=1S/C8H8BrNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
• InChIKey: MJPMYLPJAVQUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-bromophenyl)acetic acid
• IUPAC Traditional name: amino(3-bromophenyl)acetic acid
• Synonyms: 3-Bromo-DL-phenylglycine; Amino(3-bromophenyl)acetic acid; 2-Amino-2-(3-bromophenyl)acetic acid

Database IDs

• CAS Number: 79422-73-4; 150174-93-9
• MDL Number: MFCD00665358
• PubChem SID: 162045359
• PubChem CID: 3814142

CALCULATED PROPERTIES

• Acid pKa: 0.97172016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7049874
• LogD (pH = 7.4): -0.7221485
• Log P: -0.7048574
• Molar Refractivity: 47.9841 cm^3
• Polarizability: 18.937742 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 215 °C; 212-215°C; 221 - 223°C
• Partition Coefficient: -0.77573
• Hydrophobicity(logP): -0.832

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%