phthalazin-1-ol

• ChemBase ID: 250976
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1(nncc2c1cccc2)O
• Canonical SMILES: Oc1nncc2c1cccc2
• InChI: InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)
• InChIKey: IJAPPYDYQCXOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phthalazin-1-ol
• IUPAC Traditional name: phthalazinol
• Synonyms: phthalazin-1-ol

Database IDs

• MDL Number: MFCD00006892
• PubChem SID: 164306886
• PubChem CID: 8394

CALCULATED PROPERTIES

• Acid pKa: 8.376049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0553045
• LogD (pH = 7.4): 1.0131642
• Log P: 1.0561724
• Molar Refractivity: 42.509 cm^3
• Polarizability: 16.673586 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.206

Product Information

• Purity: 95%; 98%