(2R)-2-amino-3-(4-bromophenyl)propanoic acid

• ChemBase ID: 77350
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: O=C([C@@H](Cc1ccc(cc1)Br)N)O
• Canonical SMILES: N[C@@H](C(=O)O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
• InChIKey: PEMUHKUIQHFMTH-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-bromophenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(4-bromophenyl)propanoic acid
• Synonyms: 4-Bromo-D-phenylalanine

Database IDs

• CAS Number: 62561-74-4; 24250-84-8
• MDL Number: MFCD01075126
• PubChem SID: 162042223
• PubChem CID: 671215

CALCULATED PROPERTIES

• Acid pKa: 1.2827027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41623425
• LogD (pH = 7.4): -0.41988605
• Log P: -0.41624936
• Molar Refractivity: 52.7391 cm^3
• Polarizability: 20.748407 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%