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

• ChemBase ID: 269372
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: c1([C@H](CC(=O)O)N)c(F)cccc1F
• Canonical SMILES: N[C@H](c1c(F)cccc1F)CC(=O)O
• InChI: InChI=1S/C9H9F2NO2/c10-5-2-1-3-6(11)9(5)7(12)4-8(13)14/h1-3,7H,4,12H2,(H,13,14)/t7-/m0/s1
• InChIKey: AGYPPOKFXIOJTJ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(2,6-difluorophenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(2,6-difluorophenyl)propanoic acid
• Synonyms: (3S)-3-amino-3-(2,6-difluorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD06228046
• PubChem SID: 164325282
• PubChem CID: 40423878

CALCULATED PROPERTIES

• Acid pKa: 2.9788241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1044577
• LogD (pH = 7.4): -1.1148221
• Log P: -1.1040366
• Molar Refractivity: 45.4184 cm^3
• Polarizability: 17.3973 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%