4-phenylphthalazine-1-thiol

• ChemBase ID: 232474
• Molecular Formular: C14H10N2S
• Molecular Mass: 238.3076
• Monoisotopic Mass: 238.05646933
• SMILES: n1c(c2c(c(n1)S)cccc2)c1ccccc1
• Canonical SMILES: Sc1nnc(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C14H10N2S/c17-14-12-9-5-4-8-11(12)13(15-16-14)10-6-2-1-3-7-10/h1-9H,(H,16,17)
• InChIKey: BVCRPTIUWPVUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylphthalazine-1-thiol
• IUPAC Traditional name: 4-phenylphthalazine-1-thiol
• Synonyms: 4-Phenyl-phthalazine-1-thiol

Database IDs

• CAS Number: 35392-60-0
• MDL Number: MFCD01170855
• PubChem SID: 164288384
• PubChem CID: 682602

CALCULATED PROPERTIES

• Acid pKa: 8.110952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.484912
• LogD (pH = 7.4): 3.4119678
• Log P: 3.4860206
• Molar Refractivity: 73.3021 cm^3
• Polarizability: 30.254063 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 180°C
• Hydrophobicity(logP): 2.869

Product Information

• Purity: 95%