6-(5-methylthiophen-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 266070
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: n1c(c2sc(cc2)C)ccc(=O)[nH]1
• Canonical SMILES: Cc1ccc(s1)c1ccc(=O)[nH]n1
• 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)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(5-methylthiophen-2-yl)-2H-pyridazin-3-one
• Synonyms: 6-(5-methylthiophen-2-yl)-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD12143101
• PubChem SID: 164321980
• PubChem CID: 33676148

CALCULATED PROPERTIES

• Acid pKa: 10.316494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9186189
• LogD (pH = 7.4): 1.9181588
• Log P: 1.9186248
• Molar Refractivity: 52.6496 cm^3
• Polarizability: 19.096544 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 1.237

Product Information

• Purity: 95%