2-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)propanoic acid

• ChemBase ID: 296983
• Molecular Formular: C10H11ClFNO3
• Molecular Mass: 247.6506432
• Monoisotopic Mass: 247.04114912
• SMILES: COc1ccc(c(c1F)CC(C(=O)O)N)Cl
• Canonical SMILES: COc1ccc(c(c1F)CC(C(=O)O)N)Cl
• InChI: InChI=1S/C10H11ClFNO3/c1-16-8-3-2-6(11)5(9(8)12)4-7(13)10(14)15/h2-3,7H,4,13H2,1H3,(H,14,15)
• InChIKey: VWUCVGXVDGKDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)propanoic acid
• Synonyms: 6-Chloro-2-fluoro-3-methoxy-DL-phenylalanine, JRD; 6-氯-2-氟-3-甲氧基-DL-苯基丙氨酸, JRD

Database IDs

• MDL Number: MFCD09832381
• PubChem SID: 180682514
• PubChem CID: 46737693

CALCULATED PROPERTIES

• Acid pKa: 1.3957419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.59589297
• LogD (pH = 7.4): -0.60165054
• Log P: -0.5959035
• Molar Refractivity: 56.6007 cm^3
• Polarizability: 22.110567 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%