4-(furan-2-ylmethyl)-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 56076
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1(n[nH]c(=O)c(c1)Cc1ccco1)C
• Canonical SMILES: Cc1n[nH]c(=O)c(c1)Cc1ccco1
• InChI: InChI=1S/C10H10N2O2/c1-7-5-8(10(13)12-11-7)6-9-3-2-4-14-9/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: PCFNDVMRLHAESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-6-methyl-2H-pyridazin-3-one
• Synonyms: 4-(furan-2-ylmethyl)-6-methylpyridazin-3(2H)-one; 4-(2-Furylmethyl)-6-methylpyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD12197703
• PubChem SID: 162060839
• PubChem CID: 45495303

CALCULATED PROPERTIES

• Acid pKa: 10.607315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58136165
• LogD (pH = 7.4): 0.58112603
• Log P: 0.5813647
• Molar Refractivity: 52.0354 cm^3
• Polarizability: 19.228643 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false