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

• ChemBase ID: 809625
• Molecular Formular: C10H11Cl2NO2
• Molecular Mass: 248.10584
• Monoisotopic Mass: 247.01668396
• SMILES: C(=O)([C@H](CCc1c(c(ccc1)Cl)Cl)N)O
• Canonical SMILES: N[C@H](C(=O)O)CCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C10H11Cl2NO2/c11-7-3-1-2-6(9(7)12)4-5-8(13)10(14)15/h1-3,8H,4-5,13H2,(H,14,15)/t8-/m0/s1
• InChIKey: HWWKPLFALLBQGB-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 1.613383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46769455
• LogD (pH = 7.4): 0.4646534
• Log P: 0.46764112
• Molar Refractivity: 59.3269 cm^3
• Polarizability: 23.569841 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%