2-amino-3-(3,6-dichloro-2-fluorophenyl)propanoic acid

• ChemBase ID: 296929
• Molecular Formular: C9H8Cl2FNO2
• Molecular Mass: 252.0697232
• Monoisotopic Mass: 250.99161208
• SMILES: c1cc(c(c(c1Cl)CC(C(=O)O)N)F)Cl
• Canonical SMILES: OC(=O)C(Cc1c(Cl)ccc(c1F)Cl)N
• InChI: InChI=1S/C9H8Cl2FNO2/c10-5-1-2-6(11)8(12)4(5)3-7(13)9(14)15/h1-2,7H,3,13H2,(H,14,15)
• InChIKey: HPUZHDJRPXFDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3,6-dichloro-2-fluorophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(3,6-dichloro-2-fluorophenyl)propanoic acid
• Synonyms: 3,6-Dichloro-2-fluoro-DL-phenylalanine; 3,6-二氯-2-氟-DL-苯基丙氨酸, JRD

Database IDs

• MDL Number: MFCD09832308
• PubChem SID: 180682460
• PubChem CID: 46737558

CALCULATED PROPERTIES

• Acid pKa: 1.1126231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1657867
• LogD (pH = 7.4): 0.16001521
• Log P: 0.16580556
• Molar Refractivity: 54.9423 cm^3
• Polarizability: 21.544504 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 265°C dec.

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%