4-(4-methylphenyl)phthalazin-1-ol

• ChemBase ID: 250975
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: n1c(c2c(c(n1)O)cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnc(c2c1cccc2)O
• InChI: InChI=1S/C15H12N2O/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)15(18)17-16-14/h2-9H,1H3,(H,17,18)
• InChIKey: QBGWUKDMIGJTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)phthalazin-1-ol
• IUPAC Traditional name: 4-(4-methylphenyl)phthalazin-1-ol
• Synonyms: 4-(4-methylphenyl)phthalazin-1-ol

Database IDs

• MDL Number: MFCD00222976
• PubChem SID: 164306885
• PubChem CID: 689106

CALCULATED PROPERTIES

• Acid pKa: 8.780046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6023052
• LogD (pH = 7.4): 3.585162
• Log P: 3.6026695
• Molar Refractivity: 72.3144 cm^3
• Polarizability: 29.508467 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 255°C
• Hydrophobicity(logP): 3.803

Product Information

• Purity: 95%