6-[3-(benzyloxy)phenyl]pyridazin-3-ol

• ChemBase ID: 114204
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: n1nc(ccc1c1cc(OCc2ccccc2)ccc1)O
• Canonical SMILES: Oc1ccc(nn1)c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C17H14N2O2/c20-17-10-9-16(18-19-17)14-7-4-8-15(11-14)21-12-13-5-2-1-3-6-13/h1-11H,12H2,(H,19,20)
• InChIKey: VRCNCWFVMKIWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(benzyloxy)phenyl]pyridazin-3-ol
• IUPAC Traditional name: 6-[3-(benzyloxy)phenyl]pyridazin-3-ol
• Synonyms: 6-[3-(benzyloxy)phenyl]pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652690
• PubChem SID: 162099527
• PubChem CID: 33676133

CALCULATED PROPERTIES

• Acid pKa: 8.441917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6660604
• LogD (pH = 7.4): 3.6293557
• Log P: 3.6665733
• Molar Refractivity: 81.8988 cm^3
• Polarizability: 32.24208 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.711

Product Information

• Purity: 95+%