2-amino-3-(5-fluoro-2-methoxyphenyl)propanoic acid

• ChemBase ID: 296955
• Molecular Formular: C10H12FNO3
• Molecular Mass: 213.2055832
• Monoisotopic Mass: 213.08012147
• SMILES: COc1ccc(cc1CC(C(=O)O)N)F
• Canonical SMILES: COc1ccc(cc1CC(C(=O)O)N)F
• InChI: InChI=1S/C10H12FNO3/c1-15-9-3-2-7(11)4-6(9)5-8(12)10(13)14/h2-4,8H,5,12H2,1H3,(H,13,14)
• InChIKey: RVIQPUAYMLZLEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(5-fluoro-2-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(5-fluoro-2-methoxyphenyl)propanoic acid
• Synonyms: 5-Fluoro-2-methoxy-DL-phenylalanine, JRD; 5-氟-2-甲氧基-DL-苯基丙氨酸, JRD

Database IDs

• MDL Number: MFCD05227952
• PubChem SID: 180682486
• PubChem CID: 3273855

CALCULATED PROPERTIES

• Acid pKa: 1.6840214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1998907
• LogD (pH = 7.4): -1.2044581
• Log P: -1.1999812
• Molar Refractivity: 51.7959 cm^3
• Polarizability: 20.155643 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%