6-(5-methylthiophen-2-yl)pyridazin-3-ol

• ChemBase ID: 114211
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: c1(sc(cc1)C)c1nnc(cc1)O
• Canonical SMILES: Oc1ccc(nn1)c1ccc(s1)C
• InChI: InChI=1S/C9H8N2OS/c1-6-2-4-8(13-6)7-3-5-9(12)11-10-7/h2-5H,1H3,(H,11,12)
• InChIKey: JEHQIYNKISJEHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-methylthiophen-2-yl)pyridazin-3-ol
• IUPAC Traditional name: 6-(5-methylthiophen-2-yl)pyridazin-3-ol
• Synonyms: 6-(5-methyl-2-thienyl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652694
• PubChem SID: 162099479
• PubChem CID: 33676148

CALCULATED PROPERTIES

• Acid pKa: 8.193195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5219107
• LogD (pH = 7.4): 2.4589243
• Log P: 2.5227802
• Molar Refractivity: 52.7692 cm^3
• Polarizability: 20.525883 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.773

Product Information

• Purity: 95+%