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

• ChemBase ID: 262664
• Molecular Formular: C9H9F2NO4
• Molecular Mass: 233.1688664
• Monoisotopic Mass: 233.04996421
• SMILES: c1(cc(c(cc1N)OC)OC(F)F)C(=O)O
• Canonical SMILES: COc1cc(N)c(cc1OC(F)F)C(=O)O
• InChI: InChI=1S/C9H9F2NO4/c1-15-6-3-5(12)4(8(13)14)2-7(6)16-9(10)11/h2-3,9H,12H2,1H3,(H,13,14)
• InChIKey: NMVWLHHXAMIXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12168753
• PubChem SID: 164318574
• PubChem CID: 43380109

CALCULATED PROPERTIES

• Acid pKa: 4.811167
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2109784
• LogD (pH = 7.4): -0.55350775
• Log P: 2.0633185
• Molar Refractivity: 50.9499 cm^3
• Polarizability: 18.633127 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.31

Product Information

• Purity: 95%