methyl 2-amino-4-(difluoromethoxy)-5-methoxybenzoate

• ChemBase ID: 255700
• Molecular Formular: C10H11F2NO4
• Molecular Mass: 247.1954464
• Monoisotopic Mass: 247.06561428
• SMILES: c1(c(cc(c(c1)OC)OC(F)F)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1N)OC(F)F
• InChI: InChI=1S/C10H11F2NO4/c1-15-7-3-5(9(14)16-2)6(13)4-8(7)17-10(11)12/h3-4,10H,13H2,1-2H3
• InChIKey: QBMXDZDSUDIBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(difluoromethoxy)-5-methoxybenzoate
• IUPAC Traditional name: methyl 2-amino-4-(difluoromethoxy)-5-methoxybenzoate
• Synonyms: methyl 2-amino-4-(difluoromethoxy)-5-methoxybenzoate

Database IDs

• MDL Number: MFCD08444622
• PubChem SID: 164311610
• PubChem CID: 16228095

CALCULATED PROPERTIES

• Acid pKa: 19.68305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4090614
• LogD (pH = 7.4): 2.4092107
• Log P: 2.4092126
• Molar Refractivity: 55.719 cm^3
• Polarizability: 20.64826 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.256

Product Information

• Purity: 95%