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

• ChemBase ID: 812802
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(=O)(C[C@@H](c1cc(ccc1)Br)N)O
• Canonical SMILES: OC(=O)C[C@@H](c1cccc(c1)Br)N
• InChI: InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
• InChIKey: RLYAXKJHJUXZOT-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(3-bromophenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(3-bromophenyl)propanoic acid
• Synonyms: (S)-3-AMINO-3-(3-BROMO-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 275826-35-2

CALCULATED PROPERTIES

• Acid pKa: 2.8384902
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6208429
• LogD (pH = 7.4): -0.6218159
• Log P: -0.6203545
• Molar Refractivity: 52.6084 cm^3
• Polarizability: 20.746275 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%