4-chloro-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 56087
• Molecular Formular: C8H10ClN3O2
• Molecular Mass: 215.6369
• Monoisotopic Mass: 215.04615426
• SMILES: c1(c(cn[nH]c1=O)N1CCOCC1)Cl
• Canonical SMILES: Clc1c(cn[nH]c1=O)N1CCOCC1
• InChI: InChI=1S/C8H10ClN3O2/c9-7-6(5-10-11-8(7)13)12-1-3-14-4-2-12/h5H,1-4H2,(H,11,13)
• InChIKey: NXBBUGQZWHZSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-chloro-5-(morpholin-4-yl)-2H-pyridazin-3-one
• Synonyms: 4-Chloro-5-morpholin-4-ylpyridazin-3(2H)-one; 4-chloro-5-morpholinopyridazin-3(2H)-one

Database IDs

• CAS Number: 944-88-7
• MDL Number: MFCD02166777
• PubChem SID: 162060850
• PubChem CID: 248670

CALCULATED PROPERTIES

• Acid pKa: 9.042049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17917831
• LogD (pH = 7.4): -0.18772778
• Log P: -0.17906445
• Molar Refractivity: 53.5209 cm^3
• Polarizability: 19.52181 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false