6-(thiophen-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 60074
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: n1c(c2sccc2)ccc(=O)[nH]1
• Canonical SMILES: O=c1ccc(n[nH]1)c1cccs1
• InChI: InChI=1S/C8H6N2OS/c11-8-4-3-6(9-10-8)7-2-1-5-12-7/h1-5H,(H,10,11)
• InChIKey: LBFRUJCPJHRZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiophen-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(thiophen-2-yl)-2H-pyridazin-3-one
• Synonyms: 6-(thiophen-2-yl)pyridazin-3(2H)-one; 6-(2-thienyl)-3(2H)-pyridazinone; 6-(2-Thienyl)pyridazin-3(2H)-one

Database IDs

• CAS Number: 54558-07-5
• MDL Number: MFCD00099604
• PubChem SID: 162025815
• PubChem CID: 2727393

CALCULATED PROPERTIES

• Acid pKa: 10.316361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2727581
• LogD (pH = 7.4): 1.2722977
• Log P: 1.272764
• Molar Refractivity: 47.5933 cm^3
• Polarizability: 17.34272 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false