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

• ChemBase ID: 60076
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: n1[nH]c(=O)ccc1c1cc2c(cc1)cccc2
• Canonical SMILES: O=c1ccc(n[nH]1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H10N2O/c17-14-8-7-13(15-16-14)12-6-5-10-3-1-2-4-11(10)9-12/h1-9H,(H,16,17)
• InChIKey: WGLIXRXOERJHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(naphthalen-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(naphthalen-2-yl)-2H-pyridazin-3-one
• Synonyms: 6-(naphthalen-2-yl)pyridazin-3(2H)-one; 6-(2-Naphthyl)pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD12531088
• PubChem SID: 162025817
• PubChem CID: 12316099

CALCULATED PROPERTIES

• Acid pKa: 10.345232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3493533
• LogD (pH = 7.4): 2.3489232
• Log P: 2.3493593
• Molar Refractivity: 67.1536 cm^3
• Polarizability: 26.193665 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