2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid

• ChemBase ID: 296982
• Molecular Formular: C11H14FNO2
• Molecular Mass: 211.2327632
• Monoisotopic Mass: 211.10085691
• SMILES: Cc1cc(cc(c1F)C)CC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)Cc1cc(C)c(c(c1)C)F
• InChI: InChI=1S/C11H14FNO2/c1-6-3-8(4-7(2)10(6)12)5-9(13)11(14)15/h3-4,9H,5,13H2,1-2H3,(H,14,15)
• InChIKey: ZDXQFWPMVPQNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
• Synonyms: 4-Fluoro-3,5-dimethyl-DL-phenylalanine, JRD; 4-氟-3,5-二甲基-DL-苯基丙氨酸, JRD

Database IDs

• MDL Number: MFCD09832378
• PubChem SID: 180682513
• PubChem CID: 46737691

CALCULATED PROPERTIES

• Acid pKa: 2.2126276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.015235894
• LogD (pH = 7.4): -0.018549735
• Log P: -0.01520553
• Molar Refractivity: 55.4151 cm^3
• Polarizability: 21.1137 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%