2-amino-3-(2-fluoro-4-methoxyphenyl)propanoic acid

• ChemBase ID: 296721
• Molecular Formular: C10H12FNO3
• Molecular Mass: 213.2055832
• Monoisotopic Mass: 213.08012147
• SMILES: COc1ccc(c(c1)F)CC(C(=O)O)N
• Canonical SMILES: COc1ccc(c(c1)F)CC(C(=O)O)N
• InChI: InChI=1S/C10H12FNO3/c1-15-7-3-2-6(8(11)5-7)4-9(12)10(13)14/h2-3,5,9H,4,12H2,1H3,(H,13,14)
• InChIKey: WPRRDCRYBYGCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09832389
• PubChem SID: 180682252
• PubChem CID: 46737696

CALCULATED PROPERTIES

• Acid pKa: 1.6879127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1998931
• LogD (pH = 7.4): -1.2043024
• Log P: -1.1999788
• Molar Refractivity: 51.7959 cm^3
• Polarizability: 20.155571 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%