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

• ChemBase ID: 95120
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: OC(=O)CCNc1c(cccc1)F
• Canonical SMILES: OC(=O)CCNc1ccccc1F
• InChI: InChI=1S/C9H10FNO2/c10-7-3-1-2-4-8(7)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
• InChIKey: DSLJQEDRQRYPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(2-fluorophenyl)amino]propanoic acid
• Synonyms: 3-Amino-N-(2-fluorophenyl)propionic acid; 3-[(2-Fluorophenyl)amino]propanoic acid 97%

Database IDs

• CAS Number: 38470-19-8
• MDL Number: MFCD07784302
• PubChem SID: 162081770
• PubChem CID: 17244967

CALCULATED PROPERTIES

• Acid pKa: 4.4835777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.028150886
• LogD (pH = 7.4): -1.7261473
• Log P: 0.8765161
• Molar Refractivity: 47.2522 cm^3
• Polarizability: 17.243073 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-101°C

Safety Information

• Storage Warning: Irritant