6-(thiophen-2-yl)-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 280101
• Molecular Formular: C9H5F3N2OS
• Molecular Mass: 246.2090096
• Monoisotopic Mass: 246.00746845
• SMILES: c1(cc(n[nH]c1=O)c1sccc1)C(F)(F)F
• Canonical SMILES: O=c1[nH]nc(cc1C(F)(F)F)c1cccs1
• InChI: InChI=1S/C9H5F3N2OS/c10-9(11,12)5-4-6(13-14-8(5)15)7-2-1-3-16-7/h1-4H,(H,14,15)
• InChIKey: OMCRPONRWWLJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiophen-2-yl)-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(thiophen-2-yl)-4-(trifluoromethyl)-2H-pyridazin-3-one
• Synonyms: 6-thien-2-yl-4-(trifluoromethyl)pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD08447534
• PubChem SID: 180665632
• PubChem CID: 12170159

CALCULATED PROPERTIES

• Acid pKa: 7.825432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0309277
• LogD (pH = 7.4): 1.9125007
• Log P: 2.0327415
• Molar Refractivity: 52.8829 cm^3
• Polarizability: 18.74194 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.627

Product Information

• Purity: 95%