6-(2,2,2-trifluoroethoxy)pyridazine-3-carboxylic acid

• ChemBase ID: 248914
• Molecular Formular: C7H5F3N2O3
• Molecular Mass: 222.1214096
• Monoisotopic Mass: 222.02522669
• SMILES: c1(nnc(OCC(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nn1)OCC(F)(F)F
• InChI: InChI=1S/C7H5F3N2O3/c8-7(9,10)3-15-5-2-1-4(6(13)14)11-12-5/h1-2H,3H2,(H,13,14)
• InChIKey: KSZRBRNXHFNPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2,2-trifluoroethoxy)pyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-(2,2,2-trifluoroethoxy)pyridazine-3-carboxylic acid
• Synonyms: 6-(2,2,2-trifluoroethoxy)pyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12152587
• PubChem SID: 164304824
• PubChem CID: 60790844

CALCULATED PROPERTIES

• Acid pKa: 3.5445952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7411684
• LogD (pH = 7.4): -2.1516201
• Log P: 1.2111192
• Molar Refractivity: 42.8754 cm^3
• Polarizability: 15.143171 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.103

Product Information

• Purity: 95%