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

• ChemBase ID: 67280
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: C(=O)([C@H](N)Cc1c(cc(cc1)Cl)Cl)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-/m1/s1
• InChIKey: GWHQTNKPTXDNRM-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 111119-36-9; 114872-98-9
• MDL Number: MFCD01860873; MFCD01860882
• PubChem SID: 162033016
• PubChem CID: 6993648

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

Physical Property

• Optical Rotation: -31 (c=0.5 in 0.5M NaOH)

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 98%