2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoic acid

• ChemBase ID: 297051
• Molecular Formular: C10H11F2NO3
• Molecular Mass: 231.1960464
• Monoisotopic Mass: 231.07069966
• SMILES: COc1ccc(c(c1F)F)CC(C(=O)O)N
• Canonical SMILES: COc1ccc(c(c1F)F)CC(C(=O)O)N
• InChI: InChI=1S/C10H11F2NO3/c1-16-7-3-2-5(8(11)9(7)12)4-6(13)10(14)15/h2-3,6H,4,13H2,1H3,(H,14,15)
• InChIKey: PQCGRBWGXKGWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoic acid
• Synonyms: 2,3-Difluoro-4-methoxy-DL-phenylalanine, JRD; 2,3-二氟-4-甲氧基-DL-苯基丙氨酸, JRD

Database IDs

• MDL Number: MFCD09832370
• PubChem SID: 180682582
• PubChem CID: 46737684

CALCULATED PROPERTIES

• Acid pKa: 1.3741411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0572431
• LogD (pH = 7.4): -1.061973
• Log P: -1.0572598
• Molar Refractivity: 52.0123 cm^3
• Polarizability: 19.961443 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%