6-(4-cyclohexylphenyl)pyridazin-3-ol

• ChemBase ID: 114203
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: n1nc(ccc1c1ccc(cc1)C1CCCCC1)O
• Canonical SMILES: Oc1ccc(nn1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C16H18N2O/c19-16-11-10-15(17-18-16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,18,19)
• InChIKey: DJSGFHMXYLMJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-cyclohexylphenyl)pyridazin-3-ol
• IUPAC Traditional name: 6-(4-cyclohexylphenyl)pyridazin-3-ol
• Synonyms: 6-(4-cyclohexylphenyl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652689
• PubChem SID: 162099132
• PubChem CID: 33676129

CALCULATED PROPERTIES

• Acid pKa: 8.503929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2143035
• LogD (pH = 7.4): 4.1823053
• Log P: 4.214761
• Molar Refractivity: 77.0146 cm^3
• Polarizability: 30.384382 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.905

Product Information

• Purity: 95+%