4-(4-fluorophenyl)phthalazine-1-thiol

• ChemBase ID: 233416
• Molecular Formular: C14H9FN2S
• Molecular Mass: 256.2980632
• Monoisotopic Mass: 256.04704752
• SMILES: n1c(c2c(c(n1)S)cccc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnc(c2c1cccc2)S
• InChI: InChI=1S/C14H9FN2S/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(18)17-16-13/h1-8H,(H,17,18)
• InChIKey: UROOFJSALBQDJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)phthalazine-1-thiol
• IUPAC Traditional name: 4-(4-fluorophenyl)phthalazine-1-thiol
• Synonyms: 4-(4-fluorophenyl)phthalazine-1-thiol

Database IDs

• MDL Number: MFCD03960566
• PubChem SID: 164289326
• PubChem CID: 2362835

CALCULATED PROPERTIES

• Acid pKa: 7.6054735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6253612
• LogD (pH = 7.4): 3.4284124
• Log P: 3.6287224
• Molar Refractivity: 73.5185 cm^3
• Polarizability: 29.764692 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.012

Product Information

• Purity: 95%