3-(2-aminoethoxy)-6-(4-fluorophenyl)pyridazine

• ChemBase ID: 114482
• Molecular Formular: C12H12FN3O
• Molecular Mass: 233.2415832
• Monoisotopic Mass: 233.09644024
• SMILES: n1nc(ccc1c1ccc(cc1)F)OCCN
• Canonical SMILES: NCCOc1ccc(nn1)c1ccc(cc1)F
• InChI: InChI=1S/C12H12FN3O/c13-10-3-1-9(2-4-10)11-5-6-12(16-15-11)17-8-7-14/h1-6H,7-8,14H2
• InChIKey: MUGWELVSHDUCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethoxy)-6-(4-fluorophenyl)pyridazine
• IUPAC Traditional name: 3-(2-aminoethoxy)-6-(4-fluorophenyl)pyridazine
• Synonyms: (2-{[6-(4-fluorophenyl)pyridazin-3-yl]oxy}ethyl)amine

Database IDs

• MDL Number: MFCD21091656
• PubChem SID: 162100612
• PubChem CID: 52903528

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3699255
• LogD (pH = 7.4): -0.26276535
• Log P: 1.5913836
• Molar Refractivity: 63.4715 cm^3
• Polarizability: 25.03033 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.431

Product Information

• Purity: 95%