4-amino-2-fluoro-5-methoxybenzoic acid

• ChemBase ID: 243249
• Molecular Formular: C8H8FNO3
• Molecular Mass: 185.1524232
• Monoisotopic Mass: 185.04882134
• SMILES: c1(c(cc(c(c1)OC)N)F)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1N)F
• InChI: InChI=1S/C8H8FNO3/c1-13-7-2-4(8(11)12)5(9)3-6(7)10/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: AOFWIQANMFITAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-fluoro-5-methoxybenzoic acid
• IUPAC Traditional name: 4-amino-2-fluoro-5-methoxybenzoic acid
• Synonyms: 4-amino-2-fluoro-5-methoxybenzoic acid

Database IDs

• MDL Number: MFCD11849929
• PubChem SID: 164299159
• PubChem CID: 52982963

CALCULATED PROPERTIES

• Acid pKa: 3.8030581
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95319057
• LogD (pH = 7.4): -2.492697
• Log P: 0.65528166
• Molar Refractivity: 44.6942 cm^3
• Polarizability: 16.147997 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.057

Product Information

• Purity: 95%