(3S)-4-amino-3-(3-bromophenyl)butanoic acid

• ChemBase ID: 800018
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: C(=O)(C[C@H](CN)c1cc(ccc1)Br)O
• Canonical SMILES: NC[C@H](c1cccc(c1)Br)CC(=O)O
• InChI: InChI=1S/C10H12BrNO2/c11-9-3-1-2-7(4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m1/s1
• InChIKey: LPUXOASLLLBSLF-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-amino-3-(3-bromophenyl)butanoic acid
• IUPAC Traditional name: (3S)-4-amino-3-(3-bromophenyl)butanoic acid
• Synonyms: (S)-4-amino-3-(3-bromophenyl)butanoic acid

Database IDs

• CAS Number: 1260616-78-1

CALCULATED PROPERTIES

• Acid pKa: 3.2901506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.61906767
• LogD (pH = 7.4): -0.6185591
• Log P: -0.6175783
• Molar Refractivity: 57.6472 cm^3
• Polarizability: 22.56025 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee