2-{[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl}acetic acid

• ChemBase ID: 231303
• Molecular Formular: C16H11FN2O2S
• Molecular Mass: 314.3341432
• Monoisotopic Mass: 314.05252682
• SMILES: n1c(c2c(c(n1)SCC(=O)O)cccc2)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CSc1nnc(c2c1cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C16H11FN2O2S/c17-11-7-5-10(6-8-11)15-12-3-1-2-4-13(12)16(19-18-15)22-9-14(20)21/h1-8H,9H2,(H,20,21)
• InChIKey: RQJQIXQJZZVSEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl}acetic acid
• Synonyms: [4-(4-Fluoro-phenyl)-phthalazin-1-ylsulfanyl]-acetic acid

Database IDs

• MDL Number: MFCD03965129
• PubChem SID: 164287213
• PubChem CID: 2385645

CALCULATED PROPERTIES

• Acid pKa: 3.832547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6556075
• LogD (pH = 7.4): 0.08131196
• Log P: 3.3303819
• Molar Refractivity: 84.4998 cm^3
• Polarizability: 33.911205 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.725

Product Information

• Purity: 95%