4-chloro-5-methoxy-2,3-dihydropyridazin-3-one

• ChemBase ID: 88440
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: n1cc(c(c(=O)[nH]1)Cl)OC
• Canonical SMILES: COc1cn[nH]c(=O)c1Cl
• InChI: InChI=1S/C5H5ClN2O2/c1-10-3-2-7-8-5(9)4(3)6/h2H,1H3,(H,8,9)
• InChIKey: SUZFURZANOKZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methoxy-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-chloro-5-methoxy-2H-pyridazin-3-one
• Synonyms: 4-Chloro-2,3-dihydro-5-methoxy-3-oxopyridazine; 4-Chloro-5-methoxypyridazin-3(2H)-one

Database IDs

• CAS Number: 63910-43-0
• PubChem SID: 162075396
• PubChem CID: 819793

CALCULATED PROPERTIES

• Acid pKa: 8.96679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.026315352
• LogD (pH = 7.4): -0.036462273
• Log P: -0.026184034
• Molar Refractivity: 37.4708 cm^3
• Polarizability: 13.618754 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant