3-amino-3-(2-fluorophenyl)propanoic acid

• ChemBase ID: 15872
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: C(C(c1c(F)cccc1)N)C(=O)O
• Canonical SMILES: OC(=O)CC(c1ccccc1F)N
• InChI: InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: RSCLTSJQAQBNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(2-fluorophenyl)propanoic acid
• Synonyms: 3-Amino-3-(2-fluorophenyl)propanoic acid; 3-Amino-3-(2-fluorophenyl)propanoic acid 95%

Database IDs

• CAS Number: 117391-49-8
• MDL Number: MFCD00193241
• PubChem SID: 160979179
• PubChem CID: 2764179

CALCULATED PROPERTIES

• Acid pKa: 3.428091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2490191
• LogD (pH = 7.4): -1.2501855
• Log P: -1.2470584
• Molar Refractivity: 45.202 cm^3
• Polarizability: 17.599558 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224 °C; 222-224°C
• Hydrophobicity(logP): -1.512

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; 95%; 98%