(2S)-2-amino-4-(2-bromophenyl)butanoic acid

• ChemBase ID: 809481
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: C(=O)([C@H](CCc1c(cccc1)Br)N)O
• Canonical SMILES: OC(=O)[C@H](CCc1ccccc1Br)N
• InChI: InChI=1S/C10H12BrNO2/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1
• InChIKey: OMFRQEMZOQGSSC-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(2-bromophenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(2-bromophenyl)butanoic acid
• Synonyms: (S)-2-AMINO-4-(2-BROMO-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.3946993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.028339714
• LogD (pH = 7.4): 0.02528033
• Log P: 0.028305557
• Molar Refractivity: 57.3401 cm^3
• Polarizability: 22.561584 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%