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

• ChemBase ID: 70594
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: C(=O)([C@H](Cc1cc(c(cc1)Cl)Cl)N)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(c(c1)Cl)Cl)N
• InChI: InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
• InChIKey: NRCSJHVDTAAISV-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid; rac-(2R)-2-amino-3-(3,4-dichlorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid; rac-(2R)-2-amino-3-(3,4-dichlorophenyl)propanoic acid
• Synonyms: (S)-2-Amino-3-(3,4-dichlorophenyl)propanoic acid; 3,4-Dichloro-D-phenylalanine; 3,4-DICHLORO-DL-PHENYLALANINE

Database IDs

• CAS Number: 52794-99-7; 52794-98-6; 5472-67-3
• MDL Number: MFCD00671682; MFCD00191203
• PubChem SID: 162036309
• PubChem CID: 2761498

CALCULATED PROPERTIES

• Acid pKa: 1.452901
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.023118004
• LogD (pH = 7.4): 0.01931026
• Log P: 0.023081694
• Molar Refractivity: 54.7259 cm^3
• Polarizability: 21.742695 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%