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

• ChemBase ID: 123240
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: c1(c(c(F)ccc1)F)C(CC(=O)O)N
• Canonical SMILES: NC(c1cccc(c1F)F)CC(=O)O
• InChI: InChI=1S/C9H9F2NO2/c10-6-3-1-2-5(9(6)11)7(12)4-8(13)14/h1-3,7H,4,12H2,(H,13,14)
• InChIKey: PDSVPPFKLOHCFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2,3-difluorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(2,3-difluorophenyl)propanoic acid
• Synonyms: 3-amino-3-(2,3-difluorophenyl)propanoic acid

Database IDs

• CAS Number: 682804-04-2
• PubChem SID: 162217593
• PubChem CID: 42648490

CALCULATED PROPERTIES

• Acid pKa: 2.9787416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1044728
• LogD (pH = 7.4): -1.1090788
• Log P: -1.1038895
• Molar Refractivity: 45.4184 cm^3
• Polarizability: 17.395458 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%