6-(thiophen-3-yl)pyridazin-3-ol

• ChemBase ID: 114212
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: n1nc(ccc1c1cscc1)O
• Canonical SMILES: Oc1ccc(nn1)c1cscc1
• InChI: InChI=1S/C8H6N2OS/c11-8-2-1-7(9-10-8)6-3-4-12-5-6/h1-5H,(H,10,11)
• InChIKey: USSZYBGSHQIXSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiophen-3-yl)pyridazin-3-ol
• IUPAC Traditional name: 6-(thiophen-3-yl)pyridazin-3-ol
• Synonyms: 6-(3-thienyl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD21091633
• PubChem SID: 162099297
• PubChem CID: 23467574

CALCULATED PROPERTIES

• Acid pKa: 8.369098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8796201
• LogD (pH = 7.4): 1.8365499
• Log P: 1.8802133
• Molar Refractivity: 47.9288 cm^3
• Polarizability: 18.759928 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.491

Product Information

• Purity: 95%