(2S)-2-amino-3-(2,6-dichlorophenyl)propanoic acid

• ChemBase ID: 809341
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: N[C@@H](Cc1c(cccc1Cl)Cl)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H9Cl2NO2/c10-6-2-1-3-7(11)5(6)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
• InChIKey: LWFYNRYRKMEIIJ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(2,6-dichlorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(2,6-dichlorophenyl)propanoic acid
• Synonyms: L-2,6-DICHLOROPHENYLALANINE

Database IDs

• CAS Number: 111119-37-0

CALCULATED PROPERTIES

• Acid pKa: 1.4613001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.023128122
• LogD (pH = 7.4): 0.018090265
• Log P: 0.0231013
• Molar Refractivity: 54.7259 cm^3
• Polarizability: 21.720953 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%