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

• ChemBase ID: 77347
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: O=C([C@H](Cc1c(cccc1)Br)N)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1Br)N
• InChI: InChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
• InChIKey: JFVLNTLXEZDFHW-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(2-bromophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(2-bromophenyl)propanoic acid
• Synonyms: 2-Bromo-L-phenylalanine; L-2-BROMOPHENYLALANINE

Database IDs

• CAS Number: 42538-40-9
• MDL Number: MFCD03092958
• PubChem SID: 162042220
• PubChem CID: 193338

CALCULATED PROPERTIES

• Acid pKa: 1.2422026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41623718
• LogD (pH = 7.4): -0.4203558
• Log P: -0.41624397
• Molar Refractivity: 52.7391 cm^3
• Polarizability: 20.749105 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%