2-amino-3,5-difluoro-4-methoxybenzoic acid

• ChemBase ID: 284127
• Molecular Formular: C8H7F2NO3
• Molecular Mass: 203.1428864
• Monoisotopic Mass: 203.03939953
• SMILES: c1(c(c(c(c(c1)F)OC)F)N)C(=O)O
• Canonical SMILES: COc1c(F)cc(c(c1F)N)C(=O)O
• InChI: InChI=1S/C8H7F2NO3/c1-14-7-4(9)2-3(8(12)13)6(11)5(7)10/h2H,11H2,1H3,(H,12,13)
• InChIKey: QFLZYYRNYHZXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-difluoro-4-methoxybenzoic acid
• IUPAC Traditional name: 2-amino-3,5-difluoro-4-methoxybenzoic acid
• Synonyms: 2-amino-3,5-difluoro-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD20502072
• PubChem SID: 180669658
• PubChem CID: 54595875

CALCULATED PROPERTIES

• Acid pKa: 4.251386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30940968
• LogD (pH = 7.4): -1.4182086
• Log P: 1.5796354
• Molar Refractivity: 44.9106 cm^3
• Polarizability: 16.011543 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.155

Product Information

• Purity: 95%