2-[(2-fluorophenyl)amino]acetic acid

• ChemBase ID: 123482
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: N(c1c(F)cccc1)CC(=O)O
• Canonical SMILES: OC(=O)CNc1ccccc1F
• InChI: InChI=1S/C8H8FNO2/c9-6-3-1-2-4-7(6)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
• InChIKey: VCJRLZZBUWJOGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)amino]acetic acid
• IUPAC Traditional name: [(2-fluorophenyl)amino]acetic acid
• Synonyms: 2-((2-fluorophenyl)amino)acetic acid; N-(2-fluorophenyl)glycine

Database IDs

• CAS Number: 5319-42-6
• MDL Number: MFCD00002687
• PubChem SID: 162217835
• PubChem CID: 5171030

CALCULATED PROPERTIES

• Acid pKa: 3.8377476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6015773
• LogD (pH = 7.4): -2.1741183
• Log P: 1.0667092
• Molar Refractivity: 42.5528 cm^3
• Polarizability: 15.4236765 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%