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

• ChemBase ID: 296984
• Molecular Formular: C10H11ClFNO3
• Molecular Mass: 247.6506432
• Monoisotopic Mass: 247.04114912
• SMILES: COc1ccc(c(c1Cl)CC(C(=O)O)N)F
• Canonical SMILES: COc1ccc(c(c1Cl)CC(C(=O)O)N)F
• InChI: InChI=1S/C10H11ClFNO3/c1-16-8-3-2-6(12)5(9(8)11)4-7(13)10(14)15/h2-3,7H,4,13H2,1H3,(H,14,15)
• InChIKey: JJCVZWPZVUFAPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09832380
• PubChem SID: 180682515
• PubChem CID: 46737692

CALCULATED PROPERTIES

• Acid pKa: 1.3843824
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.59589505
• LogD (pH = 7.4): -0.6016244
• Log P: -0.59590423
• Molar Refractivity: 56.6007 cm^3
• Polarizability: 22.134735 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%