2-amino-3-(3-ethoxy-2,6-difluorophenyl)propanoic acid

• ChemBase ID: 297031
• Molecular Formular: C11H13F2NO3
• Molecular Mass: 245.2226264
• Monoisotopic Mass: 245.08634972
• SMILES: CCOc1ccc(c(c1F)CC(C(=O)O)N)F
• Canonical SMILES: CCOc1ccc(c(c1F)CC(C(=O)O)N)F
• InChI: InChI=1S/C11H13F2NO3/c1-2-17-9-4-3-7(12)6(10(9)13)5-8(14)11(15)16/h3-4,8H,2,5,14H2,1H3,(H,15,16)
• InChIKey: JWUOGFHCCLUCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3-ethoxy-2,6-difluorophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(3-ethoxy-2,6-difluorophenyl)propanoic acid
• Synonyms: 3-Ethoxy-2,6-difluoro-DL-phenylalanine; 3-乙氧基-2,6-二氟-DL-苯基丙氨酸

Database IDs

• CAS Number: 1260007-97-3
• MDL Number: MFCD11519376
• PubChem SID: 180682562
• PubChem CID: 57361370

CALCULATED PROPERTIES

• Acid pKa: 1.5183558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7003976
• LogD (pH = 7.4): -0.70668906
• Log P: -0.7004233
• Molar Refractivity: 56.7609 cm^3
• Polarizability: 21.77051 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-221°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%