phthalazine-1-thiol

• ChemBase ID: 230095
• Molecular Formular: C8H6N2S
• Molecular Mass: 162.21164
• Monoisotopic Mass: 162.0251692
• SMILES: c1(nncc2c1cccc2)S
• Canonical SMILES: Sc1nncc2c1cccc2
• InChI: InChI=1S/C8H6N2S/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)
• InChIKey: RGYHGSBVFWRLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phthalazine-1-thiol
• IUPAC Traditional name: phthalazine-1-thiol
• Synonyms: phthalazine-1-thiol

Database IDs

• CAS Number: 16015-46-6
• MDL Number: MFCD00721288
• PubChem SID: 164286005
• PubChem CID: 736370

CALCULATED PROPERTIES

• Acid pKa: 7.6985316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.450147
• LogD (pH = 7.4): 1.284127
• Log P: 1.4529449
• Molar Refractivity: 48.5379 cm^3
• Polarizability: 19.15667 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.51

Product Information

• Purity: 95%