(3R)-4-amino-3-(2,5-dichlorophenyl)butanoic acid

• ChemBase ID: 800107
• Molecular Formular: C10H11Cl2NO2
• Molecular Mass: 248.10584
• Monoisotopic Mass: 247.01668396
• SMILES: C(=O)(C[C@@H](CN)c1c(ccc(c1)Cl)Cl)O
• Canonical SMILES: NC[C@@H](c1cc(Cl)ccc1Cl)CC(=O)O
• InChI: InChI=1S/C10H11Cl2NO2/c11-7-1-2-9(12)8(4-7)6(5-13)3-10(14)15/h1-2,4,6H,3,5,13H2,(H,14,15)/t6-/m0/s1
• InChIKey: QFMDLZOCKHQNMG-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-4-amino-3-(2,5-dichlorophenyl)butanoic acid
• IUPAC Traditional name: (3R)-4-amino-3-(2,5-dichlorophenyl)butanoic acid
• Synonyms: (R)-4-amino-3-(2,5-dichlorophenyl)butanoic acid

CALCULATED PROPERTIES

• Acid pKa: 3.512869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1811835
• LogD (pH = 7.4): -0.17959405
• Log P: -0.1784125
• Molar Refractivity: 59.634 cm^3
• Polarizability: 23.537415 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee