3-amino-3-(3,5-difluorophenyl)propanoic acid

• ChemBase ID: 35360
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: C(C(=O)O)C(c1cc(cc(c1)F)F)N
• Canonical SMILES: NC(c1cc(F)cc(c1)F)CC(=O)O
• InChI: InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)3-6)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
• InChIKey: OYIOVKBLAKVZEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3,5-difluorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(3,5-difluorophenyl)propanoic acid
• Synonyms: 3-Amino-3-(3,5-difluorophenyl)propanoic acid

Database IDs

• CAS Number: 682804-73-5
• MDL Number: MFCD03002556
• PubChem SID: 160998667
• PubChem CID: 2768465

CALCULATED PROPERTIES

• Acid pKa: 2.9775736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1044769
• LogD (pH = 7.4): -1.1064284
• Log P: -1.1038216
• Molar Refractivity: 45.4184 cm^3
• Polarizability: 17.397562 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%