3-amino-3-(2,4-difluorophenyl)propanoic acid

• ChemBase ID: 123209
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: c1(c(cc(cc1)F)F)C(CC(=O)O)N
• Canonical SMILES: OC(=O)CC(c1ccc(cc1F)F)N
• InChI: InChI=1S/C9H9F2NO2/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
• InChIKey: RXNSEGYWKJUNMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2,4-difluorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(2,4-difluorophenyl)propanoic acid
• Synonyms: 3-amino-3-(2,4-difluorophenyl)propanoic acid

Database IDs

• CAS Number: 412925-23-6
• MDL Number: MFCD02663205
• PubChem SID: 162217562
• PubChem CID: 588424

CALCULATED PROPERTIES

• Acid pKa: 2.978074
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1044735
• LogD (pH = 7.4): -1.108206
• Log P: -1.1038669
• Molar Refractivity: 45.4184 cm^3
• Polarizability: 17.397448 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.369

Product Information

• Purity: 95%; 98%