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

• ChemBase ID: 42150
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(C(c1c(Br)cccc1)N)C(=O)O
• Canonical SMILES: OC(=O)CC(c1ccccc1Br)N
• InChI: InChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: OETRFEPZCAGEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2-bromophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(2-bromophenyl)propanoic acid
• Synonyms: 3-Amino-3-(2-bromophenyl)propanoic acid

Database IDs

• CAS Number: 117391-48-7
• MDL Number: MFCD01871297
• PubChem SID: 162046913
• PubChem CID: 603618

CALCULATED PROPERTIES

• Acid pKa: 2.813643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6208017
• LogD (pH = 7.4): -0.62241334
• Log P: -0.6203596
• Molar Refractivity: 52.6084 cm^3
• Polarizability: 20.747087 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223 °C; 221-223°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%