(2S)-2-amino-4-(3,4-dichlorophenyl)butanoic acid

• ChemBase ID: 809653
• Molecular Formular: C10H11Cl2NO2
• Molecular Mass: 248.10584
• Monoisotopic Mass: 247.01668396
• SMILES: C(=O)([C@H](CCc1cc(c(cc1)Cl)Cl)N)O
• Canonical SMILES: OC(=O)[C@H](CCc1ccc(c(c1)Cl)Cl)N
• InChI: InChI=1S/C10H11Cl2NO2/c11-7-3-1-6(5-8(7)12)2-4-9(13)10(14)15/h1,3,5,9H,2,4,13H2,(H,14,15)/t9-/m0/s1
• InChIKey: PHCCQGLRCCLUBD-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(3,4-dichlorophenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(3,4-dichlorophenyl)butanoic acid
• Synonyms: (S)-2-AMINO-4-(3,4-DICHLORO-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.6136638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46769458
• LogD (pH = 7.4): 0.46465364
• Log P: 0.46764117
• Molar Refractivity: 59.3269 cm^3
• Polarizability: 23.567425 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%