6-[4-(1H-imidazol-1-yl)phenyl]pyridazin-3-ol

• ChemBase ID: 114193
• Molecular Formular: C13H10N4O
• Molecular Mass: 238.2447
• Monoisotopic Mass: 238.08546096
• SMILES: n1(cncc1)c1ccc(c2nnc(cc2)O)cc1
• Canonical SMILES: Oc1ccc(nn1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C13H10N4O/c18-13-6-5-12(15-16-13)10-1-3-11(4-2-10)17-8-7-14-9-17/h1-9H,(H,16,18)
• InChIKey: NCNPWWDCUPUDBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(1H-imidazol-1-yl)phenyl]pyridazin-3-ol
• IUPAC Traditional name: 6-[4-(imidazol-1-yl)phenyl]pyridazin-3-ol
• Synonyms: 6-[4-(1{H}-imidazol-1-yl)phenyl]pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652682
• PubChem SID: 162099330
• PubChem CID: 13059432

CALCULATED PROPERTIES

• Acid pKa: 8.577834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47508067
• LogD (pH = 7.4): 1.0542144
• Log P: 1.1162
• Molar Refractivity: 78.7714 cm^3
• Polarizability: 27.205015 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.71

Product Information

• Purity: 95+%