6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 59741
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: n1[nH]c(=O)ccc1c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=c1ccc(n[nH]1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C13H12N2O3/c16-13-5-3-10(14-15-13)9-2-4-11-12(8-9)18-7-1-6-17-11/h2-5,8H,1,6-7H2,(H,15,16)
• InChIKey: RVMURJQGOYVPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2H-pyridazin-3-one
• Synonyms: 6-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)pyridazin-3(2H)-one; 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dihydropyridazin-3-one; 6-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD12078674
• PubChem SID: 162064504
• PubChem CID: 43583812

CALCULATED PROPERTIES

• Acid pKa: 10.3450165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9329692
• LogD (pH = 7.4): 0.9325384
• Log P: 0.9329748
• Molar Refractivity: 66.5262 cm^3
• Polarizability: 24.819181 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.971

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%