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

• ChemBase ID: 79094
• Molecular Formular: C9H12ClN3O2
• Molecular Mass: 229.66348
• Monoisotopic Mass: 229.06180432
• SMILES: n1cc(c(c(=O)n1C)Cl)N1CCOCC1
• Canonical SMILES: Clc1c(cnn(c1=O)C)N1CCOCC1
• InChI: InChI=1S/C9H12ClN3O2/c1-12-9(14)8(10)7(6-11-12)13-2-4-15-5-3-13/h6H,2-5H2,1H3
• InChIKey: MPFFULBWRPBYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1080-85-9
• MDL Number: MFCD01692725
• PubChem SID: 162043857
• PubChem CID: 120991

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.04460826
• LogD (pH = 7.4): 0.04461157
• Log P: 0.04461161
• Molar Refractivity: 58.4176 cm^3
• Polarizability: 21.339273 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%