2-amino-4-(difluoromethoxy)-5-methoxybenzoic acid

• ChemBase ID: 258204
• Molecular Formular: C9H9F2NO4
• Molecular Mass: 233.1688664
• Monoisotopic Mass: 233.04996421
• SMILES: c1(c(cc(c(c1)OC)OC(F)F)N)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC(F)F)N
• InChI: InChI=1S/C9H9F2NO4/c1-15-6-2-4(8(13)14)5(12)3-7(6)16-9(10)11/h2-3,9H,12H2,1H3,(H,13,14)
• InChIKey: KHUKTMIHJHVLSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(difluoromethoxy)-5-methoxybenzoic acid
• IUPAC Traditional name: 2-amino-4-(difluoromethoxy)-5-methoxybenzoic acid
• Synonyms: 2-amino-4-(difluoromethoxy)-5-methoxybenzoic acid

Database IDs

• MDL Number: MFCD08444633
• PubChem SID: 164314114
• PubChem CID: 16228099

CALCULATED PROPERTIES

• Acid pKa: 4.790641
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1530952
• LogD (pH = 7.4): -0.60689986
• Log P: 2.0633185
• Molar Refractivity: 50.9499 cm^3
• Polarizability: 18.633142 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.31

Product Information

• Purity: 95%