3-[(4-fluorophenyl)amino]propanoic acid

• ChemBase ID: 94482
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: OC(=O)CCNc1ccc(cc1)F
• Canonical SMILES: OC(=O)CCNc1ccc(cc1)F
• InChI: InChI=1S/C9H10FNO2/c10-7-1-3-8(4-2-7)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
• InChIKey: JENOQAMUNLTFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(4-fluorophenyl)amino]propanoic acid
• Synonyms: 3-Amino-N-(4-fluorophenyl)propanoic acid

Database IDs

• CAS Number: 38470-22-3
• MDL Number: MFCD07784304
• PubChem SID: 162081136
• PubChem CID: 17244969

CALCULATED PROPERTIES

• Acid pKa: 3.8570137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1221572
• LogD (pH = 7.4): -1.7154629
• Log P: 0.16668235
• Molar Refractivity: 47.2522 cm^3
• Polarizability: 17.24184 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive