2-amino-4-fluoro-3-methoxybenzoic acid

• ChemBase ID: 288717
• Molecular Formular: C8H8FNO3
• Molecular Mass: 185.1524232
• Monoisotopic Mass: 185.04882134
• SMILES: O=C(O)c1ccc(F)c(OC)c1N
• Canonical SMILES: COc1c(F)ccc(c1N)C(=O)O
• InChI: InChI=1S/C8H8FNO3/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: GDMDGZTWBKBRRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-fluoro-3-methoxybenzoic acid
• IUPAC Traditional name: 2-amino-4-fluoro-3-methoxybenzoic acid
• Synonyms: 2-Amino-3-methoxy-4-fluorobenzoic acid

Database IDs

• CAS Number: 126480-32-8
• PubChem SID: 180674248
• PubChem CID: 50878570

CALCULATED PROPERTIES

• Acid pKa: 4.595981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44396555
• LogD (pH = 7.4): -1.325491
• Log P: 1.4369334
• Molar Refractivity: 44.6942 cm^3
• Polarizability: 16.148397 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%