6-chlorophthalazin-1-ol

• ChemBase ID: 814210
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: c1(ccc2c(nncc2c1)O)Cl
• Canonical SMILES: Clc1ccc2c(c1)cnnc2O
• InChI: InChI=1S/C8H5ClN2O/c9-6-1-2-7-5(3-6)4-10-11-8(7)12/h1-4H,(H,11,12)
• InChIKey: XDECIMXTYLBMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chlorophthalazin-1-ol
• IUPAC Traditional name: 6-chlorophthalazin-1-ol
• Synonyms: 6-chlorophthalazin-1-ol

Database IDs

• CAS Number: 57835-96-8

CALCULATED PROPERTIES

• Acid pKa: 8.317916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6595359
• LogD (pH = 7.4): 1.611403
• Log P: 1.660217
• Molar Refractivity: 47.3138 cm^3
• Polarizability: 18.531462 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%