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

• ChemBase ID: 77367
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: N[C@@H](Cc1c(cc(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1Cl)Cl)N
• InChI: InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1
• InChIKey: GWHQTNKPTXDNRM-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(2,4-dichlorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(2,4-dichlorophenyl)propanoic acid
• Synonyms: (2R)-2-Amino-3-(2,4-dichlorophenyl)propanoic acid; (2R)-2-Amino-3-(2,4-dichlorophenyl)propionic acid; 2,4-Dichloro-D-phenylalanine; H-Phe(2,4-DiCl)-OH; 2,4-Dichloro-L-phenylalanine; 2,4-DICHLORO-L-PHENYLALANINE; 2,4-二氯-L-苯基丙氨酸

Database IDs

• CAS Number: 114872-98-9; 111119-36-9
• MDL Number: MFCD01860873; MFCD01860882
• PubChem SID: 162042240
• PubChem CID: 2761497

CALCULATED PROPERTIES

• Acid pKa: 1.4589424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.023122627
• LogD (pH = 7.4): 0.018781943
• Log P: 0.023090037
• Molar Refractivity: 54.7259 cm^3
• Polarizability: 21.718136 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold
• TSCA Listed: 否

Product Information

• Purity: 98%