2-(4-amino-3-fluorophenyl)acetic acid

• ChemBase ID: 97363
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: OC(=O)Cc1cc(c(cc1)N)F
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)F)N
• InChI: InChI=1S/C8H8FNO2/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4,10H2,(H,11,12)
• InChIKey: HDUDZUAACDPSAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3-fluorophenyl)acetic acid
• IUPAC Traditional name: (4-amino-3-fluorophenyl)acetic acid
• Synonyms: 4-Amino-3-fluorophenylacetic acid

Database IDs

• CAS Number: 503315-77-3
• MDL Number: MFCD03094244
• PubChem SID: 162083973
• PubChem CID: 2778324

CALCULATED PROPERTIES

• Acid pKa: 4.0344834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.63009584
• LogD (pH = 7.4): -2.2594142
• Log P: 0.74403024
• Molar Refractivity: 42.2824 cm^3
• Polarizability: 15.421069 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%