4-methylphthalazin-1-ol

• ChemBase ID: 251087
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1nc(c2c(c1O)cccc2)C
• Canonical SMILES: Oc1nnc(c2c1cccc2)C
• InChI: InChI=1S/C9H8N2O/c1-6-7-4-2-3-5-8(7)9(12)11-10-6/h2-5H,1H3,(H,11,12)
• InChIKey: QRNVHFPDZAZUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylphthalazin-1-ol
• IUPAC Traditional name: 4-methylphthalazin-1-ol
• Synonyms: 4-methylphthalazin-1(2H)-one

Database IDs

• CAS Number: 5004-48-8
• MDL Number: MFCD00024098
• PubChem SID: 164306997
• PubChem CID: 21103

CALCULATED PROPERTIES

• Acid pKa: 8.938354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1853338
• LogD (pH = 7.4): 1.1752785
• Log P: 1.1875426
• Molar Refractivity: 47.1005 cm^3
• Polarizability: 18.439045 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.244

Product Information

• Purity: 95%