2-amino-5-fluoro-3-methoxybenzoic acid

• ChemBase ID: 278173
• Molecular Formular: C8H8FNO3
• Molecular Mass: 185.1524232
• Monoisotopic Mass: 185.04882134
• SMILES: c1(c(c(cc(c1)F)OC)N)C(=O)O
• Canonical SMILES: COc1cc(F)cc(c1N)C(=O)O
• InChI: InChI=1S/C8H8FNO3/c1-13-6-3-4(9)2-5(7(6)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: WCQCRQDEAFXOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-fluoro-3-methoxybenzoic acid
• IUPAC Traditional name: 2-amino-5-fluoro-3-methoxybenzoic acid
• Synonyms: 2-amino-5-fluoro-3-methoxybenzoic acid

Database IDs

• MDL Number: MFCD14683484
• PubChem SID: 164334083
• PubChem CID: 54594845

CALCULATED PROPERTIES

• Acid pKa: 4.3412004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.01382148
• LogD (pH = 7.4): -1.6777407
• Log P: 1.4369334
• Molar Refractivity: 44.6942 cm^3
• Polarizability: 16.14873 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.467

Product Information

• Purity: 95%