2-(5-amino-2-fluorophenyl)acetic acid

• ChemBase ID: 98204
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: OC(=O)Cc1c(ccc(c1)N)F
• Canonical SMILES: Nc1cc(CC(=O)O)c(cc1)F
• InChI: InChI=1S/C8H8FNO2/c9-7-2-1-6(10)3-5(7)4-8(11)12/h1-3H,4,10H2,(H,11,12)
• InChIKey: BLACESYPDXQDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-2-fluorophenyl)acetic acid
• IUPAC Traditional name: (5-amino-2-fluorophenyl)acetic acid
• Synonyms: 5-Amino-2-fluorophenylacetic acid 98%

Database IDs

• MDL Number: MFCD03094259
• PubChem SID: 162084657
• PubChem CID: 2737688

CALCULATED PROPERTIES

• Acid pKa: 4.138755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6572435
• LogD (pH = 7.4): -2.2721453
• Log P: 0.41998237
• Molar Refractivity: 42.2824 cm^3
• Polarizability: 15.4197645 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C

Safety Information

• Storage Warning: Irritant